2-pentylsulfanylcyclopentane-1-carboxylic acid

C11H20O2S — CID 107760766

IUPAC2-pentylsulfanylcyclopentane-1-carboxylic acid
SMILESCCCCCSC1CCCC1C(=O)O
InChIInChI=1S/C11H20O2S/c1-2-3-4-8-14-10-7-5-6-9(10)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyAWTZUVMCKWXCQK-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.16
Rot. Bonds6

About 2-pentylsulfanylcyclopentane-1-carboxylic acid

2-pentylsulfanylcyclopentane-1-carboxylic acid (PubChem CID 107760766) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-pentylsulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-pentylsulfanylcyclopentane-1-carboxylic acid
PubChem CID107760766
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name2-pentylsulfanylcyclopentane-1-carboxylic acid
SMILESCCCCCSC1CCCC1C(=O)O
InChIInChI=1S/C11H20O2S/c1-2-3-4-8-14-10-7-5-6-9(10)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyAWTZUVMCKWXCQK-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 2-pentylsulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-pentylsulfanylcyclopentane-1-carboxylic acid (CID 107760766) is 2-pentylsulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-pentylsulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-pentylsulfanylcyclopentane-1-carboxylic acid is CCCCCSC1CCCC1C(=O)O.
What is the InChIKey of 2-pentylsulfanylcyclopentane-1-carboxylic acid?
The InChIKey is AWTZUVMCKWXCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-3-4-8-14-10-7-5-6-9(10)11(12)13/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-pentylsulfanylcyclopentane-1-carboxylic acid?
2-pentylsulfanylcyclopentane-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 2-pentylsulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 107760766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).