methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate

C9H16O2S — CID 90043184

IUPACmethyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CSC)CCCC1
InChIInChI=1S/C9H16O2S/c1-11-8(10)9(7-12-2)5-3-4-6-9/h3-7H2,1-2H3
InChIKeyYIMINHYNJRHQMG-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds3

About methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate

methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate (PubChem CID 90043184) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
PubChem CID90043184
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CSC)CCCC1
InChIInChI=1S/C9H16O2S/c1-11-8(10)9(7-12-2)5-3-4-6-9/h3-7H2,1-2H3
InChIKeyYIMINHYNJRHQMG-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate (CID 90043184) is methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate is COC(=O)C1(CSC)CCCC1.
What is the InChIKey of methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
The InChIKey is YIMINHYNJRHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-8(10)9(7-12-2)5-3-4-6-9/h3-7H2,1-2H3.
What are the key properties of methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate?
methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylsulfanylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 90043184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).