2-(2-oxocyclohexyl)sulfanylacetic acid

C8H12O3S — CID 11275486

IUPAC2-(2-oxocyclohexyl)sulfanylacetic acid
SMILESO=C(O)CSC1CCCCC1=O
InChIInChI=1S/C8H12O3S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h7H,1-5H2,(H,10,11)
InChIKeyNCIJYCKCICAMTA-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.32
Rot. Bonds3

About 2-(2-oxocyclohexyl)sulfanylacetic acid

2-(2-oxocyclohexyl)sulfanylacetic acid (PubChem CID 11275486) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(2-oxocyclohexyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-oxocyclohexyl)sulfanylacetic acid
PubChem CID11275486
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-(2-oxocyclohexyl)sulfanylacetic acid
SMILESO=C(O)CSC1CCCCC1=O
InChIInChI=1S/C8H12O3S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h7H,1-5H2,(H,10,11)
InChIKeyNCIJYCKCICAMTA-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocyclohexyl)sulfanylacetic acid?
The IUPAC name of 2-(2-oxocyclohexyl)sulfanylacetic acid (CID 11275486) is 2-(2-oxocyclohexyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-oxocyclohexyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-oxocyclohexyl)sulfanylacetic acid is O=C(O)CSC1CCCCC1=O.
What is the InChIKey of 2-(2-oxocyclohexyl)sulfanylacetic acid?
The InChIKey is NCIJYCKCICAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h7H,1-5H2,(H,10,11).
What are the key properties of 2-(2-oxocyclohexyl)sulfanylacetic acid?
2-(2-oxocyclohexyl)sulfanylacetic acid has a molecular weight of 188.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocyclohexyl)sulfanylacetic acid is sourced from PubChem (CID 11275486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).