2-(4-propan-2-ylphenyl)sulfanylacetic acid

C11H14O2S — CID 16725058

IUPAC2-(4-propan-2-ylphenyl)sulfanylacetic acid
SMILESCC(C)c1ccc(SCC(=O)O)cc1
InChIInChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyZNIRMVHGXAGJJF-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-propan-2-ylphenyl)sulfanylacetic acid

2-(4-propan-2-ylphenyl)sulfanylacetic acid (PubChem CID 16725058) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)sulfanylacetic acid
PubChem CID16725058
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(4-propan-2-ylphenyl)sulfanylacetic acid
SMILESCC(C)c1ccc(SCC(=O)O)cc1
InChIInChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyZNIRMVHGXAGJJF-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-propan-2-ylphenyl)sulfanylacetic acid (CID 16725058) is 2-(4-propan-2-ylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-propan-2-ylphenyl)sulfanylacetic acid is CC(C)c1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)sulfanylacetic acid?
The InChIKey is ZNIRMVHGXAGJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-propan-2-ylphenyl)sulfanylacetic acid?
2-(4-propan-2-ylphenyl)sulfanylacetic acid has a molecular weight of 210.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)sulfanylacetic acid is sourced from PubChem (CID 16725058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).