methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate

C11H20O2S — CID 23384159

IUPACmethyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCSC)CCCC1
InChIInChI=1S/C11H20O2S/c1-13-10(12)11(6-3-4-7-11)8-5-9-14-2/h3-9H2,1-2H3
InChIKeyNDNIXZWCAUKIEK-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds5

About methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate

methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate (PubChem CID 23384159) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate
PubChem CID23384159
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCSC)CCCC1
InChIInChI=1S/C11H20O2S/c1-13-10(12)11(6-3-4-7-11)8-5-9-14-2/h3-9H2,1-2H3
InChIKeyNDNIXZWCAUKIEK-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate (CID 23384159) is methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate is COC(=O)C1(CCCSC)CCCC1.
What is the InChIKey of methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate?
The InChIKey is NDNIXZWCAUKIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-13-10(12)11(6-3-4-7-11)8-5-9-14-2/h3-9H2,1-2H3.
What are the key properties of methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate?
methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylsulfanylpropyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 23384159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).