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

C15H20O2S — CID 63099643

IUPAC2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
SMILESCc1ccccc1SC1CCCCCC1C(=O)O
InChIInChI=1S/C15H20O2S/c1-11-7-5-6-9-13(11)18-14-10-4-2-3-8-12(14)15(16)17/h5-7,9,12,14H,2-4,8,10H2,1H3,(H,16,17)
InChIKeyOJNNTVFHYOUQMS-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.12
Rot. Bonds3

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

2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid (PubChem CID 63099643) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
PubChem CID63099643
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
SMILESCc1ccccc1SC1CCCCCC1C(=O)O
InChIInChI=1S/C15H20O2S/c1-11-7-5-6-9-13(11)18-14-10-4-2-3-8-12(14)15(16)17/h5-7,9,12,14H,2-4,8,10H2,1H3,(H,16,17)
InChIKeyOJNNTVFHYOUQMS-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Methylthio)phenylacetic acid
CID 4983912
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
2-Benzyl-5-sulfanylpentanoic acid
CID 9920926
7-[2-(3-Phenyl-propyl)-thiophen-3-yl]-heptanoic acid
CID 15666577
7-[3-(3-Phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666603
2-Mercaptomethyl-5-phenyl-pentanoic acid
CID 44383356
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
CID 188668
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid (CID 63099643) is 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid is Cc1ccccc1SC1CCCCCC1C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
The InChIKey is OJNNTVFHYOUQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-7-5-6-9-13(11)18-14-10-4-2-3-8-12(14)15(16)17/h5-7,9,12,14H,2-4,8,10H2,1H3,(H,16,17).
What are the key properties of 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid?
2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid has a molecular weight of 264.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 63099643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).