2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

C20H22O2S — CID 130386939

IUPAC2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
SMILESCCSc1cccc(-c2ccc(CCC3CC3C(=O)O)cc2)c1
InChIInChI=1S/C20H22O2S/c1-2-23-18-5-3-4-16(12-18)15-9-6-14(7-10-15)8-11-17-13-19(17)20(21)22/h3-7,9-10,12,17,19H,2,8,11,13H2,1H3,(H,21,22)
InChIKeyWQHVDOXYLMAZAG-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.12
Rot. Bonds7

About 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid

2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 130386939) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID130386939
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
SMILESCCSc1cccc(-c2ccc(CCC3CC3C(=O)O)cc2)c1
InChIInChI=1S/C20H22O2S/c1-2-23-18-5-3-4-16(12-18)15-9-6-14(7-10-15)8-11-17-13-19(17)20(21)22/h3-7,9-10,12,17,19H,2,8,11,13H2,1H3,(H,21,22)
InChIKeyWQHVDOXYLMAZAG-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid (CID 130386939) is 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid is CCSc1cccc(-c2ccc(CCC3CC3C(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is WQHVDOXYLMAZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-2-23-18-5-3-4-16(12-18)15-9-6-14(7-10-15)8-11-17-13-19(17)20(21)22/h3-7,9-10,12,17,19H,2,8,11,13H2,1H3,(H,21,22).
What are the key properties of 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid?
2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 326.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-ethylsulfanylphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).