(3R,4S)-4-hydroxythiane-3-carboxylic acid

C6H10O3S — CID 21051864

IUPAC(3R,4S)-4-hydroxythiane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C6H10O3S/c7-5-1-2-10-3-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5+/m1/s1
InChIKeyJCNUJLHDXHTZKY-UHNVWZDZSA-N
MW162.21 g/mol
LogP0.19
Rot. Bonds1

About (3R,4S)-4-hydroxythiane-3-carboxylic acid

(3R,4S)-4-hydroxythiane-3-carboxylic acid (PubChem CID 21051864) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (3R,4S)-4-hydroxythiane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxythiane-3-carboxylic acid
PubChem CID21051864
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(3R,4S)-4-hydroxythiane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSCC[C@@H]1O
InChIInChI=1S/C6H10O3S/c7-5-1-2-10-3-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5+/m1/s1
InChIKeyJCNUJLHDXHTZKY-UHNVWZDZSA-N
XLogP0.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4S)-4-hydroxythiane-3-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

methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
2-Fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid
CID 105461680
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 15680391
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449
4(S)-hydroxy-tetrahydro-thiopyran-3(R)-carboxylic acid methyl ester
CID 11105894
Methyl 4-methoxythiane-3-carboxylate
CID 20712963
4-Hydroxythiane-3-carboxylic acid
CID 21958998
Tetrahydrothiopyran-4-one-3-carboxylic acid
CID 22617731
methyl (3S,4R)-4-hydroxythiane-3-carboxylate
CID 59055817

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxythiane-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxythiane-3-carboxylic acid (CID 21051864) is (3R,4S)-4-hydroxythiane-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxythiane-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxythiane-3-carboxylic acid is O=C(O)[C@@H]1CSCC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxythiane-3-carboxylic acid?
The InChIKey is JCNUJLHDXHTZKY-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H10O3S/c7-5-1-2-10-3-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5+/m1/s1.
What are the key properties of (3R,4S)-4-hydroxythiane-3-carboxylic acid?
(3R,4S)-4-hydroxythiane-3-carboxylic acid has a molecular weight of 162.21 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxythiane-3-carboxylic acid is sourced from PubChem (CID 21051864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).