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

C6H10O3S — CID 96736307

IUPAC(3R,4S)-3-hydroxythiane-4-carboxylic acid
SMILESO=C(O)[C@H]1CCSC[C@@H]1O
InChIInChI=1S/C6H10O3S/c7-5-3-10-2-1-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m0/s1
InChIKeyBEMBKHPTNLUEFB-WHFBIAKZSA-N
MW162.21 g/mol
LogP0.19
Rot. Bonds1

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

(3R,4S)-3-hydroxythiane-4-carboxylic acid (PubChem CID 96736307) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (3R,4S)-3-hydroxythiane-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxythiane-4-carboxylic acid
PubChem CID96736307
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(3R,4S)-3-hydroxythiane-4-carboxylic acid
SMILESO=C(O)[C@H]1CCSC[C@@H]1O
InChIInChI=1S/C6H10O3S/c7-5-3-10-2-1-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m0/s1
InChIKeyBEMBKHPTNLUEFB-WHFBIAKZSA-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

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Related Compounds

3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449
4(S)-hydroxy-tetrahydro-thiopyran-3(R)-carboxylic acid methyl ester
CID 11105894
(3R,4S)-4-hydroxythiane-3-carboxylic acid
CID 21051864
4-Hydroxythiane-3-carboxylic acid
CID 21958998
4-Hydroxythiolane-3-carboxylic acid
CID 54566537
methyl (3S,4R)-4-hydroxythiane-3-carboxylate
CID 59055817
methyl (3S)-4-hydroxythiane-3-carboxylate
CID 59963568
4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
Methyl 4-hydroxy-2-methylthiolane-3-carboxylate
CID 92019844
(3R,4R)-4-hydroxythiolane-3-carboxylic acid
CID 96636309
methyl 4-[(1S)-1-hydroxyethyl]thiane-4-carboxylate
CID 129107059

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxythiane-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxythiane-4-carboxylic acid (CID 96736307) is (3R,4S)-3-hydroxythiane-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxythiane-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxythiane-4-carboxylic acid is O=C(O)[C@H]1CCSC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxythiane-4-carboxylic acid?
The InChIKey is BEMBKHPTNLUEFB-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10O3S/c7-5-3-10-2-1-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/t4-,5-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxythiane-4-carboxylic acid?
(3R,4S)-3-hydroxythiane-4-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)-3-hydroxythiane-4-carboxylic acid is sourced from PubChem (CID 96736307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).