1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid

C15H20O2S — CID 61344926

IUPAC1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
SMILESCc1ccccc1SC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H20O2S/c1-12-8-4-5-9-13(12)18-15(14(16)17)10-6-2-3-7-11-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,17)
InChIKeyZQXODPROSSSOLO-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.26
Rot. Bonds3

About 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid

1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid (PubChem CID 61344926) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
PubChem CID61344926
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
SMILESCc1ccccc1SC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H20O2S/c1-12-8-4-5-9-13(12)18-15(14(16)17)10-6-2-3-7-11-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,17)
InChIKeyZQXODPROSSSOLO-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66053230
1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66142666
1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 117032244
1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764226
2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66142865
2-(2-chlorophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66153314
1-[hydroxy-(2-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 105494496
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
2-(2-methylphenyl)spiro[3.6]decane-2-carboxylic acid
CID 65007655
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid (CID 61344926) is 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid is Cc1ccccc1SC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
The InChIKey is ZQXODPROSSSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12-8-4-5-9-13(12)18-15(14(16)17)10-6-2-3-7-11-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,17).
What are the key properties of 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid has a molecular weight of 264.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 61344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).