2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid

C7H12O3S — CID 96630079

IUPAC2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCSC[C@@H]1O
InChIInChI=1S/C7H12O3S/c8-6-4-11-2-1-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeyCPRDBQSZRKBCTO-RITPCOANSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds2

About 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid

2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid (PubChem CID 96630079) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid
PubChem CID96630079
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CCSC[C@@H]1O
InChIInChI=1S/C7H12O3S/c8-6-4-11-2-1-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeyCPRDBQSZRKBCTO-RITPCOANSA-N
XLogP0.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid (CID 96630079) is 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid is O=C(O)C[C@H]1CCSC[C@@H]1O.
What is the InChIKey of 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid?
The InChIKey is CPRDBQSZRKBCTO-RITPCOANSA-N. The full InChI is InChI=1S/C7H12O3S/c8-6-4-11-2-1-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid?
2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid has a molecular weight of 176.24 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-hydroxythian-4-yl]acetic acid is sourced from PubChem (CID 96630079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).