2-(4-cyclopropylsulfanylphenyl)acetic acid

C11H12O2S — CID 59347115

IUPAC2-(4-cyclopropylsulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(SC2CC2)cc1
InChIInChI=1S/C11H12O2S/c12-11(13)7-8-1-3-9(4-2-8)14-10-5-6-10/h1-4,10H,5-7H2,(H,12,13)
InChIKeyNQHUDEQPAAWIFS-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.57
Rot. Bonds4

About 2-(4-cyclopropylsulfanylphenyl)acetic acid

2-(4-cyclopropylsulfanylphenyl)acetic acid (PubChem CID 59347115) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclopropylsulfanylphenyl)acetic acid
PubChem CID59347115
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-(4-cyclopropylsulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(SC2CC2)cc1
InChIInChI=1S/C11H12O2S/c12-11(13)7-8-1-3-9(4-2-8)14-10-5-6-10/h1-4,10H,5-7H2,(H,12,13)
InChIKeyNQHUDEQPAAWIFS-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-cyclopropylsulfanylphenyl)acetic acid (CID 59347115) is 2-(4-cyclopropylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-cyclopropylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-cyclopropylsulfanylphenyl)acetic acid is O=C(O)Cc1ccc(SC2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfanylphenyl)acetic acid?
The InChIKey is NQHUDEQPAAWIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-11(13)7-8-1-3-9(4-2-8)14-10-5-6-10/h1-4,10H,5-7H2,(H,12,13).
What are the key properties of 2-(4-cyclopropylsulfanylphenyl)acetic acid?
2-(4-cyclopropylsulfanylphenyl)acetic acid has a molecular weight of 208.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfanylphenyl)acetic acid is sourced from PubChem (CID 59347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).