1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid

C11H20O2S — CID 22660143

IUPAC1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid
SMILESCSCCCCC1(C(=O)O)CCCC1
InChIInChI=1S/C11H20O2S/c1-14-9-5-4-8-11(10(12)13)6-2-3-7-11/h2-9H2,1H3,(H,12,13)
InChIKeyJSYRKEIKVJOFDD-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid

1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid (PubChem CID 22660143) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid
PubChem CID22660143
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid
SMILESCSCCCCC1(C(=O)O)CCCC1
InChIInChI=1S/C11H20O2S/c1-14-9-5-4-8-11(10(12)13)6-2-3-7-11/h2-9H2,1H3,(H,12,13)
InChIKeyJSYRKEIKVJOFDD-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid (CID 22660143) is 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid is CSCCCCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid?
The InChIKey is JSYRKEIKVJOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-14-9-5-4-8-11(10(12)13)6-2-3-7-11/h2-9H2,1H3,(H,12,13).
What are the key properties of 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid?
1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid has a molecular weight of 216.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbutyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22660143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).