Cyclopentyl 4-sulfanylbutanoate

C9H16O2S — CID 20287373

IUPACcyclopentyl 4-sulfanylbutanoate
SMILESC1CCC(C1)OC(=O)CCCS
InChIInChI=1S/C9H16O2S/c10-9(6-3-7-12)11-8-4-1-2-5-8/h8,12H,1-7H2
InChIKeyACJSBBFRDURBFL-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.00
Rot. Bonds5

About Cyclopentyl 4-sulfanylbutanoate

Cyclopentyl 4-sulfanylbutanoate (PubChem CID 20287373) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is cyclopentyl 4-sulfanylbutanoate.

Molecular Properties

Compound NameCyclopentyl 4-sulfanylbutanoate
PubChem CID20287373
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namecyclopentyl 4-sulfanylbutanoate
SMILESC1CCC(C1)OC(=O)CCCS
InChIInChI=1S/C9H16O2S/c10-9(6-3-7-12)11-8-4-1-2-5-8/h8,12H,1-7H2
InChIKeyACJSBBFRDURBFL-UHFFFAOYSA-N
XLogP2.00
TPSA27.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity141

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Heptan-3-yl 3-sulfanylpropanoate
CID 17755077
5-(Sulfanylmethyl)oxolan-2-one
CID 20623972
Thiobutyl pentanoate
CID 129720522
Cyclopentyl-3-mercaptopropionate
CID 13651837
Cyclopentyl 4-methylsulfanylbutanoate
CID 13651839
Cyclopentyl-2-mercaptopropionate
CID 20212356
Pentyl 4-sulfanylbutanoate
CID 20311568
Cyclopentyl 2-methylsulfanylpropanoate
CID 20798665
Cyclopentyl 2-sulfanylacetate
CID 45098434
Propan-2-yl 5-sulfanylpentanoate
CID 54274530
Pentyl 4,4-bis(sulfanyl)butanoate
CID 57234757
(5S)-5-(sulfanylmethyl)oxolan-2-one
CID 59949087

Frequently Asked Questions

What is the IUPAC name of Cyclopentyl 4-sulfanylbutanoate?
The IUPAC name of Cyclopentyl 4-sulfanylbutanoate (CID 20287373) is cyclopentyl 4-sulfanylbutanoate.
What is the SMILES notation for Cyclopentyl 4-sulfanylbutanoate?
The canonical SMILES for Cyclopentyl 4-sulfanylbutanoate is C1CCC(C1)OC(=O)CCCS.
What is the InChIKey of Cyclopentyl 4-sulfanylbutanoate?
The InChIKey is ACJSBBFRDURBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c10-9(6-3-7-12)11-8-4-1-2-5-8/h8,12H,1-7H2.
What are the key properties of Cyclopentyl 4-sulfanylbutanoate?
Cyclopentyl 4-sulfanylbutanoate has a molecular weight of 188.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclopentyl 4-sulfanylbutanoate is sourced from PubChem (CID 20287373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).