6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid

C17H20O4S2 — CID 158326603

IUPAC6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
SMILESC[C@@H](c1ccccc1)C(CO)CC(=O)C1=C(C(=O)O)SCCS1
InChIInChI=1S/C17H20O4S2/c1-11(12-5-3-2-4-6-12)13(10-18)9-14(19)15-16(17(20)21)23-8-7-22-15/h2-6,11,13,18H,7-10H2,1H3,(H,20,21)/t11-,13?/m0/s1
InChIKeyMGCQKEBQWWBLAE-AMGKYWFPSA-N
MW352.48 g/mol
LogP3.13
Rot. Bonds7

About 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-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 (PubChem CID 158326603) has the molecular formula C17H20O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid.

Molecular Properties

Compound Name6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
PubChem CID158326603
Molecular FormulaC17H20O4S2
Molecular Weight352.48 g/mol
Exact Mass352.08
IUPAC Name6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
SMILESC[C@@H](c1ccccc1)C(CO)CC(=O)C1=C(C(=O)O)SCCS1
InChIInChI=1S/C17H20O4S2/c1-11(12-5-3-2-4-6-12)13(10-18)9-14(19)15-16(17(20)21)23-8-7-22-15/h2-6,11,13,18H,7-10H2,1H3,(H,20,21)/t11-,13?/m0/s1
InChIKeyMGCQKEBQWWBLAE-AMGKYWFPSA-N
XLogP3.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid (CID 158326603) is 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid.
What is the SMILES notation for 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The canonical SMILES for 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid is C[C@@H](c1ccccc1)C(CO)CC(=O)C1=C(C(=O)O)SCCS1.
What is the InChIKey of 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The InChIKey is MGCQKEBQWWBLAE-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H20O4S2/c1-11(12-5-3-2-4-6-12)13(10-18)9-14(19)15-16(17(20)21)23-8-7-22-15/h2-6,11,13,18H,7-10H2,1H3,(H,20,21)/t11-,13?/m0/s1.
What are the key properties of 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-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 has a molecular weight of 352.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-3-(hydroxymethyl)-4-phenylpentanoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid is sourced from PubChem (CID 158326603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).