1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid

C12H20O2S — CID 79678876

IUPAC1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(SC1CCCC1)C(=O)O
InChIInChI=1S/C12H20O2S/c1-9-5-4-8-12(9,11(13)14)15-10-6-2-3-7-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyLCVBFZNGCBPLMI-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.31
Rot. Bonds3

About 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid

1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid (PubChem CID 79678876) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid
PubChem CID79678876
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(SC1CCCC1)C(=O)O
InChIInChI=1S/C12H20O2S/c1-9-5-4-8-12(9,11(13)14)15-10-6-2-3-7-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyLCVBFZNGCBPLMI-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid (CID 79678876) is 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid is CC1CCCC1(SC1CCCC1)C(=O)O.
What is the InChIKey of 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid?
The InChIKey is LCVBFZNGCBPLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9-5-4-8-12(9,11(13)14)15-10-6-2-3-7-10/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid?
1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid has a molecular weight of 228.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfanyl-2-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79678876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).