6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid

C16H19NO4S2 — CID 77496172

IUPAC6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
SMILESCC(C(O)c1ccccc1)N(C)C(=O)C1=C(C(=O)O)SCCS1
InChIInChI=1S/C16H19NO4S2/c1-10(12(18)11-6-4-3-5-7-11)17(2)15(19)13-14(16(20)21)23-9-8-22-13/h3-7,10,12,18H,8-9H2,1-2H3,(H,20,21)
InChIKeyPJMGOZDEICQYTC-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.34
Rot. Bonds5

About 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid

6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid (PubChem CID 77496172) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid.

Molecular Properties

Compound Name6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
PubChem CID77496172
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid
SMILESCC(C(O)c1ccccc1)N(C)C(=O)C1=C(C(=O)O)SCCS1
InChIInChI=1S/C16H19NO4S2/c1-10(12(18)11-6-4-3-5-7-11)17(2)15(19)13-14(16(20)21)23-9-8-22-13/h3-7,10,12,18H,8-9H2,1-2H3,(H,20,21)
InChIKeyPJMGOZDEICQYTC-UHFFFAOYSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid with MolForge

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Related Compounds

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{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid
CID 44269521
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid methyl ester
CID 44269540
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CID 38091
ethyl 2-[(2S)-4-ethylsulfanyl-3-(4-fluorophenyl)-2-hydroxy-2-methyl-5-oxopyrrol-1-yl]acetate
CID 168305346
ethyl (2Z)-2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 5951995
(E)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylprop-2-enamide
CID 10424604
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CID 11047864
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide
CID 11184213
(E)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbut-2-enamide
CID 11264794
(E)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylprop-2-enamide
CID 11738002
tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The IUPAC name of 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid (CID 77496172) is 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid.
What is the SMILES notation for 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The canonical SMILES for 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid is CC(C(O)c1ccccc1)N(C)C(=O)C1=C(C(=O)O)SCCS1.
What is the InChIKey of 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
The InChIKey is PJMGOZDEICQYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-10(12(18)11-6-4-3-5-7-11)17(2)15(19)13-14(16(20)21)23-9-8-22-13/h3-7,10,12,18H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid?
6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid has a molecular weight of 353.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-1-phenylpropan-2-yl)-methylcarbamoyl]-2,3-dihydro-1,4-dithiine-5-carboxylic acid is sourced from PubChem (CID 77496172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).