2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid

C16H22O2S — CID 83935803

IUPAC2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid
SMILESCCCSc1ccc(C(C)CC2CC2C(=O)O)cc1
InChIInChI=1S/C16H22O2S/c1-3-8-19-14-6-4-12(5-7-14)11(2)9-13-10-15(13)16(17)18/h4-7,11,13,15H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyNYMAXRYHMITGCY-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid

2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid (PubChem CID 83935803) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid
PubChem CID83935803
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid
SMILESCCCSc1ccc(C(C)CC2CC2C(=O)O)cc1
InChIInChI=1S/C16H22O2S/c1-3-8-19-14-6-4-12(5-7-14)11(2)9-13-10-15(13)16(17)18/h4-7,11,13,15H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyNYMAXRYHMITGCY-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83928800
2-(2-thiophen-2-ylpropyl)cyclopropane-1-carboxylic acid
CID 83934845
methyl 2-[2-(4-hydroxyphenyl)propyl]cyclopropane-1-carboxylate
CID 83930458
trans-(1S,2R)-2-(2-methylpropyl)cyclopropane-1-carboxylic acid
CID 94420067
2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83932649
methyl 2-[2-(4-fluorophenyl)propyl]cyclopropane-1-carboxylate
CID 83931003
methyl 2-[2-(4-ethylsulfonylphenyl)propyl]cyclopropane-1-carboxylate
CID 83927264
3-(4-propylsulfanylphenyl)butanethioamide
CID 83935728
2-(4-propan-2-ylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033547
methyl 2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylate
CID 83928797
2-[2-(2,5-difluorophenyl)propyl]cyclopropane-1-carboxylic acid
CID 83936147
4-methyl-2-(4-propan-2-ylphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63529806

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid (CID 83935803) is 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid is CCCSc1ccc(C(C)CC2CC2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid?
The InChIKey is NYMAXRYHMITGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-8-19-14-6-4-12(5-7-14)11(2)9-13-10-15(13)16(17)18/h4-7,11,13,15H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid?
2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid has a molecular weight of 278.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83935803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).