2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile

C13H15NOS — CID 65492221

IUPAC2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H15NOS/c14-9-8-13(6-7-13)11-16(15)10-12-4-2-1-3-5-12/h1-5H,6-8,10-11H2
InChIKeySQPNJDFITUEXQN-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.63
Rot. Bonds5

About 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile

2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile (PubChem CID 65492221) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile
PubChem CID65492221
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H15NOS/c14-9-8-13(6-7-13)11-16(15)10-12-4-2-1-3-5-12/h1-5H,6-8,10-11H2
InChIKeySQPNJDFITUEXQN-UHFFFAOYSA-N
XLogP2.63
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile (CID 65492221) is 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile is N#CCC1(CS(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile?
The InChIKey is SQPNJDFITUEXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c14-9-8-13(6-7-13)11-16(15)10-12-4-2-1-3-5-12/h1-5H,6-8,10-11H2.
What are the key properties of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile?
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 65492221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).