2-methylsulfanylcycloheptane-1-carboxylic acid

C9H16O2S — CID 63098267

IUPAC2-methylsulfanylcycloheptane-1-carboxylic acid
SMILESCSC1CCCCCC1C(=O)O
InChIInChI=1S/C9H16O2S/c1-12-8-6-4-2-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeySAWUGZCSTWTZAE-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.38
Rot. Bonds2

About 2-methylsulfanylcycloheptane-1-carboxylic acid

2-methylsulfanylcycloheptane-1-carboxylic acid (PubChem CID 63098267) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methylsulfanylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanylcycloheptane-1-carboxylic acid
PubChem CID63098267
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methylsulfanylcycloheptane-1-carboxylic acid
SMILESCSC1CCCCCC1C(=O)O
InChIInChI=1S/C9H16O2S/c1-12-8-6-4-2-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeySAWUGZCSTWTZAE-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Mercaptomethyl-decanedioic acid
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6-(Sulfanylmethyl)undecanedioic acid
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4-Cyclopentyl-2-(hexylsulfanylmethyl)butanoic acid
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2-[2-(Thiolan-2-yl)ethyl]decanoic acid
CID 156022052
4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
10-Thiaprostanoic acid
CID 3082944
4-Ethyl-2-(sulfanylmethyl)octanoic acid
CID 18378019
2-Ethylhexylthioglycolic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcycloheptane-1-carboxylic acid?
The IUPAC name of 2-methylsulfanylcycloheptane-1-carboxylic acid (CID 63098267) is 2-methylsulfanylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-methylsulfanylcycloheptane-1-carboxylic acid?
The canonical SMILES for 2-methylsulfanylcycloheptane-1-carboxylic acid is CSC1CCCCCC1C(=O)O.
What is the InChIKey of 2-methylsulfanylcycloheptane-1-carboxylic acid?
The InChIKey is SAWUGZCSTWTZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-12-8-6-4-2-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-methylsulfanylcycloheptane-1-carboxylic acid?
2-methylsulfanylcycloheptane-1-carboxylic acid has a molecular weight of 188.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 63098267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).