1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene

C14H18Br2S — CID 65002362

IUPAC1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene
SMILESBrCC1(CSc2cccc(Br)c2)CCCCC1
InChIInChI=1S/C14H18Br2S/c15-10-14(7-2-1-3-8-14)11-17-13-6-4-5-12(16)9-13/h4-6,9H,1-3,7-8,10-11H2
InChIKeyROSWOVFOZLDIGG-UHFFFAOYSA-N
MW378.17 g/mol
LogP5.89
Rot. Bonds4

About 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene

1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene (PubChem CID 65002362) has the molecular formula C14H18Br2S and a molecular weight of 378.17 g/mol. Its IUPAC name is 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene
PubChem CID65002362
Molecular FormulaC14H18Br2S
Molecular Weight378.17 g/mol
Exact Mass375.95
IUPAC Name1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene
SMILESBrCC1(CSc2cccc(Br)c2)CCCCC1
InChIInChI=1S/C14H18Br2S/c15-10-14(7-2-1-3-8-14)11-17-13-6-4-5-12(16)9-13/h4-6,9H,1-3,7-8,10-11H2
InChIKeyROSWOVFOZLDIGG-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.17
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-(bromomethyl)-1-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cycloheptane
CID 65010069
1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
CID 84814036
1-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-chlorobenzene
CID 65007483
2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]pyrimidine
CID 65010019
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-(3-bromophenyl)-N-methylmethanamine
CID 65002738
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyrimidine
CID 65001300
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]thiophene
CID 65001558
1-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 60797544
2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene
CID 79223410
2-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]pyridine
CID 65001146
1-bromo-3-[[1-(bromomethyl)cyclobutyl]methoxy]benzene
CID 65007470
N-[4-[[1-(bromomethyl)cyclopentyl]methylsulfanyl]phenyl]acetamide
CID 65001454

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene?
The IUPAC name of 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene (CID 65002362) is 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene?
The canonical SMILES for 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene is BrCC1(CSc2cccc(Br)c2)CCCCC1.
What is the InChIKey of 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene?
The InChIKey is ROSWOVFOZLDIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2S/c15-10-14(7-2-1-3-8-14)11-17-13-6-4-5-12(16)9-13/h4-6,9H,1-3,7-8,10-11H2.
What are the key properties of 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene?
1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene has a molecular weight of 378.17 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]benzene is sourced from PubChem (CID 65002362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).