2-(1-benzylsulfanylcyclopentyl)acetonitrile

C14H17NS — CID 75454459

IUPAC2-(1-benzylsulfanylcyclopentyl)acetonitrile
SMILESN#CCC1(SCc2ccccc2)CCCC1
InChIInChI=1S/C14H17NS/c15-11-10-14(8-4-5-9-14)16-12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-10,12H2
InChIKeyWOLKPGOJUKLJGS-UHFFFAOYSA-N
MW231.36 g/mol
LogP4.15
Rot. Bonds4

About 2-(1-benzylsulfanylcyclopentyl)acetonitrile

2-(1-benzylsulfanylcyclopentyl)acetonitrile (PubChem CID 75454459) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(1-benzylsulfanylcyclopentyl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzylsulfanylcyclopentyl)acetonitrile
PubChem CID75454459
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-(1-benzylsulfanylcyclopentyl)acetonitrile
SMILESN#CCC1(SCc2ccccc2)CCCC1
InChIInChI=1S/C14H17NS/c15-11-10-14(8-4-5-9-14)16-12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-10,12H2
InChIKeyWOLKPGOJUKLJGS-UHFFFAOYSA-N
XLogP4.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfanylcyclopentyl)acetonitrile?
The IUPAC name of 2-(1-benzylsulfanylcyclopentyl)acetonitrile (CID 75454459) is 2-(1-benzylsulfanylcyclopentyl)acetonitrile.
What is the SMILES notation for 2-(1-benzylsulfanylcyclopentyl)acetonitrile?
The canonical SMILES for 2-(1-benzylsulfanylcyclopentyl)acetonitrile is N#CCC1(SCc2ccccc2)CCCC1.
What is the InChIKey of 2-(1-benzylsulfanylcyclopentyl)acetonitrile?
The InChIKey is WOLKPGOJUKLJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c15-11-10-14(8-4-5-9-14)16-12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-10,12H2.
What are the key properties of 2-(1-benzylsulfanylcyclopentyl)acetonitrile?
2-(1-benzylsulfanylcyclopentyl)acetonitrile has a molecular weight of 231.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfanylcyclopentyl)acetonitrile is sourced from PubChem (CID 75454459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).