3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile

C10H15NOS — CID 90042546

IUPAC3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile
SMILESCSCC1(C(=O)CC#N)CCCC1
InChIInChI=1S/C10H15NOS/c1-13-8-10(5-2-3-6-10)9(12)4-7-11/h2-6,8H2,1H3
InChIKeyJEVAZRAAZUKHNJ-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.39
Rot. Bonds4

About 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile

3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile (PubChem CID 90042546) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile
PubChem CID90042546
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile
SMILESCSCC1(C(=O)CC#N)CCCC1
InChIInChI=1S/C10H15NOS/c1-13-8-10(5-2-3-6-10)9(12)4-7-11/h2-6,8H2,1H3
InChIKeyJEVAZRAAZUKHNJ-UHFFFAOYSA-N
XLogP2.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile (CID 90042546) is 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile is CSCC1(C(=O)CC#N)CCCC1.
What is the InChIKey of 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile?
The InChIKey is JEVAZRAAZUKHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-13-8-10(5-2-3-6-10)9(12)4-7-11/h2-6,8H2,1H3.
What are the key properties of 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile?
3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile has a molecular weight of 197.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylsulfanylmethyl)cyclopentyl]-3-oxopropanenitrile is sourced from PubChem (CID 90042546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).