2-hydroxy-2-(thian-4-yl)acetic acid

C7H12O3S — CID 66287767

IUPAC2-hydroxy-2-(thian-4-yl)acetic acid
SMILESO=C(O)C(O)C1CCSCC1
InChIInChI=1S/C7H12O3S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)
InChIKeyKYTIUPAWEMSAKP-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds2

About 2-hydroxy-2-(thian-4-yl)acetic acid

2-hydroxy-2-(thian-4-yl)acetic acid (PubChem CID 66287767) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-hydroxy-2-(thian-4-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(thian-4-yl)acetic acid
PubChem CID66287767
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-hydroxy-2-(thian-4-yl)acetic acid
SMILESO=C(O)C(O)C1CCSCC1
InChIInChI=1S/C7H12O3S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)
InChIKeyKYTIUPAWEMSAKP-UHFFFAOYSA-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-hydroxy-2-(thian-4-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(thian-4-yl)acetic acid (CID 66287767) is 2-hydroxy-2-(thian-4-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(thian-4-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(thian-4-yl)acetic acid is O=C(O)C(O)C1CCSCC1.
What is the InChIKey of 2-hydroxy-2-(thian-4-yl)acetic acid?
The InChIKey is KYTIUPAWEMSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-hydroxy-2-(thian-4-yl)acetic acid?
2-hydroxy-2-(thian-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-hydroxy-2-(thian-4-yl)acetic acid is sourced from PubChem (CID 66287767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).