2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile

C12H12BrNO2S — CID 65492218

IUPAC2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C12H12BrNO2S/c13-10-3-1-2-4-11(10)17(15,16)9-12(5-6-12)7-8-14/h1-4H,5-7,9H2
InChIKeySELPXHIYSRMSNY-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.92
Rot. Bonds4

About 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile

2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile (PubChem CID 65492218) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
PubChem CID65492218
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CS(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C12H12BrNO2S/c13-10-3-1-2-4-11(10)17(15,16)9-12(5-6-12)7-8-14/h1-4H,5-7,9H2
InChIKeySELPXHIYSRMSNY-UHFFFAOYSA-N
XLogP2.92
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile (CID 65492218) is 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile is N#CCC1(CS(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The InChIKey is SELPXHIYSRMSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-10-3-1-2-4-11(10)17(15,16)9-12(5-6-12)7-8-14/h1-4H,5-7,9H2.
What are the key properties of 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile has a molecular weight of 314.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromophenyl)sulfonylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65492218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).