1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid

C9H14O3S — CID 10397946

IUPAC1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid
SMILESCC(=O)SCC1(C(=O)O)CCCC1
InChIInChI=1S/C9H14O3S/c1-7(10)13-6-9(8(11)12)4-2-3-5-9/h2-6H2,1H3,(H,11,12)
InChIKeyGNUXNXZNKCPGRL-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.91
Rot. Bonds3

About 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid

1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 10397946) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid
PubChem CID10397946
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid
SMILESCC(=O)SCC1(C(=O)O)CCCC1
InChIInChI=1S/C9H14O3S/c1-7(10)13-6-9(8(11)12)4-2-3-5-9/h2-6H2,1H3,(H,11,12)
InChIKeyGNUXNXZNKCPGRL-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid (CID 10397946) is 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid is CC(=O)SCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is GNUXNXZNKCPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-7(10)13-6-9(8(11)12)4-2-3-5-9/h2-6H2,1H3,(H,11,12).
What are the key properties of 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid?
1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 202.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(acetylsulfanylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10397946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).