6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid

C100H136O32S16 — CID 158326596

IUPAC6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
SMILESCC(C)C(CO)CC(=O)C1=C(C(=O)O)SCCS1.CC(C)[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.CCC(CO)CC(=O)C1=C(C(=O)O)SCCS1.CC[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.C[C@@H](O)CCC(=O)C1=C(C(=O)O)SCCS1.C[C@@H](c1ccccc1)[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.C[C@H](O)CCC(=O)C1=C(C(=O)O)SCCS1.C[C@H](c1ccccc1)C(CO)CC(=O)C1=C(C(=O)O)SCCS1
InChIInChI=1S/2C17H20O4S2.2C12H18O4S2.2C11H16O4S2.2C10H14O4S2/c2*1-11(12-5-3-2-4-6-12)13(10-18)9-14(19)15-16(17(20)21)23-8-7-22-15;2*1-7(2)8(6-13)5-9(14)10-11(12(15)16)18-4-3-17-10;2*1-2-7(6-12)5-8(13)9-10(11(14)15)17-4-3-16-9;2*1-6(11)2-3-7(12)8-9(10(13)14)16-5-4-15-8/h2*2-6,11,13,18H,7-10H2,1H3,(H,20,21);2*7-8,13H,3-6H2,1-2H3,(H,15,16);2*7,12H,2-6H2,1H3,(H,14,15);2*6,11H,2-5H2,1H3,(H,13,14)/t11-,13?;11-,13-;8-;;7-;;2*6-/m100.0.10/s1
InChIKeyGPMFUUXTXHFAJO-YVUJBNFZSA-N
MW2363.23 g/mol
LogP16.71
Rot. Bonds48

About 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid

6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid (PubChem CID 158326596) has the molecular formula C100H136O32S16 and a molecular weight of 2363.23 g/mol. Its IUPAC name is 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
PubChem CID158326596
Molecular FormulaC100H136O32S16
Molecular Weight2363.23 g/mol
Exact Mass2360.45
IUPAC Name6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
SMILESCC(C)C(CO)CC(=O)C1=C(C(=O)O)SCCS1.CC(C)[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.CCC(CO)CC(=O)C1=C(C(=O)O)SCCS1.CC[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.C[C@@H](O)CCC(=O)C1=C(C(=O)O)SCCS1.C[C@@H](c1ccccc1)[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.C[C@H](O)CCC(=O)C1=C(C(=O)O)SCCS1.C[C@H](c1ccccc1)C(CO)CC(=O)C1=C(C(=O)O)SCCS1
InChIInChI=1S/2C17H20O4S2.2C12H18O4S2.2C11H16O4S2.2C10H14O4S2/c2*1-11(12-5-3-2-4-6-12)13(10-18)9-14(19)15-16(17(20)21)23-8-7-22-15;2*1-7(2)8(6-13)5-9(14)10-11(12(15)16)18-4-3-17-10;2*1-2-7(6-12)5-8(13)9-10(11(14)15)17-4-3-16-9;2*1-6(11)2-3-7(12)8-9(10(13)14)16-5-4-15-8/h2*2-6,11,13,18H,7-10H2,1H3,(H,20,21);2*7-8,13H,3-6H2,1-2H3,(H,15,16);2*7,12H,2-6H2,1H3,(H,14,15);2*6,11H,2-5H2,1H3,(H,13,14)/t11-,13?;11-,13-;8-;;7-;;2*6-/m100.0.10/s1
InChIKeyGPMFUUXTXHFAJO-YVUJBNFZSA-N
XLogP16.71
TPSA596.80 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.23
LogP ≤ 516.71
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Analyze 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[6-[2-[6-(5-Carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol
CID 157248547
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 158143622
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-(3-hydroxyoctan-3-yl)-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one
CID 159027878
6-[6-[2-[6-(5-Carboxy-5-methylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4,4-dimethylthiopyran-2-yl]phenyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylhexan-1-ol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]thiopyran-4-one;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]phenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
CID 160781615
(5R)-5-(1-hydroxybutan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one;(5R)-5-(1-hydroxy-2-methylheptan-2-yl)-2-methylcyclohex-2-en-1-one;(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol;(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one;(5R)-2-methyl-5-(1-phenylsulfanylpentan-2-yl)cyclohex-2-en-1-one;(5S)-2-methyl-3-phenylsulfanyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 161498201
2-[4-[(3-Hydroxythian-2-ylidene)methyl]phenyl]propanoic acid;2-[4-[(3-oxothian-2-ylidene)methyl]phenyl]propanoic acid
CID 161880680
6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
CID 158326603
6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
CID 158326604

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The IUPAC name of 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid (CID 158326596) is 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid.
What is the SMILES notation for 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The canonical SMILES for 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid is CC(C)C(CO)CC(=O)C1=C(C(=O)O)SCCS1.CC(C)[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.CCC(CO)CC(=O)C1=C(C(=O)O)SCCS1.CC[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.C[C@@H](O)CCC(=O)C1=C(C(=O)O)SCCS1.C[C@@H](c1ccccc1)[C@H](CO)CC(=O)C1=C(C(=O)O)SCCS1.C[C@H](O)CCC(=O)C1=C(C(=O)O)SCCS1.C[C@H](c1ccccc1)C(CO)CC(=O)C1=C(C(=O)O)SCCS1.
What is the InChIKey of 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The InChIKey is GPMFUUXTXHFAJO-YVUJBNFZSA-N. The full InChI is InChI=1S/2C17H20O4S2.2C12H18O4S2.2C11H16O4S2.2C10H14O4S2/c2*1-11(12-5-3-2-4-6-12)13(10-18)9-14(19)15-16(17(20)21)23-8-7-22-15;2*1-7(2)8(6-13)5-9(14)10-11(12(15)16)18-4-3-17-10;2*1-2-7(6-12)5-8(13)9-10(11(14)15)17-4-3-16-9;2*1-6(11)2-3-7(12)8-9(10(13)14)16-5-4-15-8/h2*2-6,11,13,18H,7-10H2,1H3,(H,20,21);2*7-8,13H,3-6H2,1-2H3,(H,15,16);2*7,12H,2-6H2,1H3,(H,14,15);2*6,11H,2-5H2,1H3,(H,13,14)/t11-,13?;11-,13-;8-;;7-;;2*6-/m100.0.10/s1.
What are the key properties of 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid has a molecular weight of 2363.23 g/mol, XLogP of 16.71, 48 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)-4-methylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3S)-3-(hydroxymethyl)pentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4S)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid;6-[(4R)-4-hydroxypentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid is sourced from PubChem (CID 158326596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).