methyl 2-cyclopentyl-3-sulfanylpropanoate

C9H16O2S — CID 117245914

IUPACmethyl 2-cyclopentyl-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)C1CCCC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)8(6-12)7-4-2-3-5-7/h7-8,12H,2-6H2,1H3
InChIKeyGPCQBNVZKXCGNC-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-cyclopentyl-3-sulfanylpropanoate

methyl 2-cyclopentyl-3-sulfanylpropanoate (PubChem CID 117245914) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 2-cyclopentyl-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-3-sulfanylpropanoate
PubChem CID117245914
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 2-cyclopentyl-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)C1CCCC1
InChIInChI=1S/C9H16O2S/c1-11-9(10)8(6-12)7-4-2-3-5-7/h7-8,12H,2-6H2,1H3
InChIKeyGPCQBNVZKXCGNC-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.90
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

methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
ethyl 2-cyclopropyl-3-sulfanylpropanoate
CID 19767893
methyl 2-cyclobutyl-3-(cyclobutylamino)propanoate
CID 117245680
dimethyl (2R,4S)-2-cyclohexyl-4-(2,2-dimethylpropyl)pentanedioate
CID 101071266
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl 2-cyclopropyl-3-(methylamino)propanoate
CID 117245476
methyl 2-cyclopentyl-3-(4-methoxyphenoxy)propanoate
CID 117245908
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
CID 143700706

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-3-sulfanylpropanoate?
The IUPAC name of methyl 2-cyclopentyl-3-sulfanylpropanoate (CID 117245914) is methyl 2-cyclopentyl-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopentyl-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopentyl-3-sulfanylpropanoate is COC(=O)C(CS)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-3-sulfanylpropanoate?
The InChIKey is GPCQBNVZKXCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(10)8(6-12)7-4-2-3-5-7/h7-8,12H,2-6H2,1H3.
What are the key properties of methyl 2-cyclopentyl-3-sulfanylpropanoate?
methyl 2-cyclopentyl-3-sulfanylpropanoate has a molecular weight of 188.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-3-sulfanylpropanoate is sourced from PubChem (CID 117245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).