2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile

C16H18BrNS — CID 66142950

IUPAC2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(Sc2cccc(Br)c2)CC2(CCCCC2)C1
InChIInChI=1S/C16H18BrNS/c17-13-5-4-6-14(9-13)19-16(12-18)10-15(11-16)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10-11H2
InChIKeyRQRLRWAZIPAJMN-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.55
Rot. Bonds2

About 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile

2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile (PubChem CID 66142950) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
PubChem CID66142950
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(Sc2cccc(Br)c2)CC2(CCCCC2)C1
InChIInChI=1S/C16H18BrNS/c17-13-5-4-6-14(9-13)19-16(12-18)10-15(11-16)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10-11H2
InChIKeyRQRLRWAZIPAJMN-UHFFFAOYSA-N
XLogP5.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile (CID 66142950) is 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile is N#CC1(Sc2cccc(Br)c2)CC2(CCCCC2)C1.
What is the InChIKey of 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile?
The InChIKey is RQRLRWAZIPAJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c17-13-5-4-6-14(9-13)19-16(12-18)10-15(11-16)7-2-1-3-8-15/h4-6,9H,1-3,7-8,10-11H2.
What are the key properties of 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile?
2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile has a molecular weight of 336.30 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 66142950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).