2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid

C12H14O2S — CID 65496149

IUPAC2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2ccccc2)CC1
InChIInChI=1S/C12H14O2S/c13-11(14)8-12(6-7-12)9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKeyARWYBYUTAZKMTL-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65496149) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65496149
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2ccccc2)CC1
InChIInChI=1S/C12H14O2S/c13-11(14)8-12(6-7-12)9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
InChIKeyARWYBYUTAZKMTL-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid (CID 65496149) is 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSc2ccccc2)CC1.
What is the InChIKey of 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is ARWYBYUTAZKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-11(14)8-12(6-7-12)9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14).
What are the key properties of 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 222.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(phenylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65496149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).