3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile

C13H15BrN2S — CID 79649989

IUPAC3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2S/c1-16-13(9-15)6-5-12(8-13)17-11-4-2-3-10(14)7-11/h2-4,7,12,16H,5-6,8H2,1H3
InChIKeySRFCBKSYXSNCJE-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.58
Rot. Bonds3

About 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile

3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 79649989) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID79649989
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2S/c1-16-13(9-15)6-5-12(8-13)17-11-4-2-3-10(14)7-11/h2-4,7,12,16H,5-6,8H2,1H3
InChIKeySRFCBKSYXSNCJE-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile (CID 79649989) is 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Sc2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is SRFCBKSYXSNCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-16-13(9-15)6-5-12(8-13)17-11-4-2-3-10(14)7-11/h2-4,7,12,16H,5-6,8H2,1H3.
What are the key properties of 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile?
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 311.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).