(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid

C16H14O2S — CID 129409736

IUPAC(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIInChI=1S/C16H14O2S/c17-16(18)15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h1-9,13,15H,10H2,(H,17,18)/t13-,15+/m1/s1
InChIKeyNHLRWHHBYNXXEL-HIFRSBDPSA-N
MW270.35 g/mol
LogP3.77
Rot. Bonds2

About (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid

(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid (PubChem CID 129409736) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid
PubChem CID129409736
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIInChI=1S/C16H14O2S/c17-16(18)15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h1-9,13,15H,10H2,(H,17,18)/t13-,15+/m1/s1
InChIKeyNHLRWHHBYNXXEL-HIFRSBDPSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
CID 188668
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
6-(4-Benzylphenyl)sulfanylhexanoic acid
CID 15667433
6-[4-(3-Phenylpropyl)phenyl]sulfanylhexanoic acid
CID 15667434
Dibenzo(b,f)thiepin-10-carboxylic acid, 10,11-dihydro-
CID 55584
Dibenzo(b,e)thiepin-11-acetic acid, 6,11-dihydro-
CID 210783
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
2-[2-(Benzenesulfinyl)phenyl]propanoic acid
CID 12289963

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid (CID 129409736) is (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](c2ccccc2)c2ccccc2S1.
What is the InChIKey of (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid?
The InChIKey is NHLRWHHBYNXXEL-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H14O2S/c17-16(18)15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h1-9,13,15H,10H2,(H,17,18)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid?
(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid is sourced from PubChem (CID 129409736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).