1-bromo-3-(cyclohexylmethylsulfinyl)benzene

C13H17BrOS — CID 67130308

IUPAC1-bromo-3-(cyclohexylmethylsulfinyl)benzene
SMILESO=S(CC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrOS/c14-12-7-4-8-13(9-12)16(15)10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2
InChIKeyDNRYPKGKCCLQTB-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.14
Rot. Bonds3

About 1-bromo-3-(cyclohexylmethylsulfinyl)benzene

1-bromo-3-(cyclohexylmethylsulfinyl)benzene (PubChem CID 67130308) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-bromo-3-(cyclohexylmethylsulfinyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(cyclohexylmethylsulfinyl)benzene
PubChem CID67130308
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name1-bromo-3-(cyclohexylmethylsulfinyl)benzene
SMILESO=S(CC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrOS/c14-12-7-4-8-13(9-12)16(15)10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2
InChIKeyDNRYPKGKCCLQTB-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-3-(cyclohexylmethylsulfinyl)benzene 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 1-bromo-3-(cyclohexylmethylsulfinyl)benzene?
The IUPAC name of 1-bromo-3-(cyclohexylmethylsulfinyl)benzene (CID 67130308) is 1-bromo-3-(cyclohexylmethylsulfinyl)benzene.
What is the SMILES notation for 1-bromo-3-(cyclohexylmethylsulfinyl)benzene?
The canonical SMILES for 1-bromo-3-(cyclohexylmethylsulfinyl)benzene is O=S(CC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(cyclohexylmethylsulfinyl)benzene?
The InChIKey is DNRYPKGKCCLQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c14-12-7-4-8-13(9-12)16(15)10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2.
What are the key properties of 1-bromo-3-(cyclohexylmethylsulfinyl)benzene?
1-bromo-3-(cyclohexylmethylsulfinyl)benzene has a molecular weight of 301.25 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(cyclohexylmethylsulfinyl)benzene is sourced from PubChem (CID 67130308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).