1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene

C15H20BrClS — CID 114790082

IUPAC1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
SMILESClc1ccc(CSCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C15H20BrClS/c16-11-15(8-2-1-3-9-15)12-18-10-13-4-6-14(17)7-5-13/h4-7H,1-3,8-12H2
InChIKeyDUJIIOIQFYTBBO-UHFFFAOYSA-N
MW347.75 g/mol
LogP5.92
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene

1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene (PubChem CID 114790082) has the molecular formula C15H20BrClS and a molecular weight of 347.75 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
PubChem CID114790082
Molecular FormulaC15H20BrClS
Molecular Weight347.75 g/mol
Exact Mass346.02
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene
SMILESClc1ccc(CSCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C15H20BrClS/c16-11-15(8-2-1-3-9-15)12-18-10-13-4-6-14(17)7-5-13/h4-7H,1-3,8-12H2
InChIKeyDUJIIOIQFYTBBO-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.75
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene 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

Bis(p-chlorobenzyl) sulphide
CID 90172
1-[(E)-2-benzylsulfanylethenyl]-4-chlorobenzene
CID 11996285
2H-Thiopyran, 4-(4-chlorophenyl)tetrahydro-
CID 848879
1-chloro-4-[(1E)-2-methylsulfanyl-1-phenylpenta-1,4-dienyl]benzene
CID 101547365
Benzene, 1-chloro-4-[[(phenylmethyl)thio]methyl]-
CID 11021263
1-[(Butylsulfanyl)methyl]-4-chlorobenzene
CID 12721163
Benzyl 4-chlorobenzene-1-carbodithioate
CID 13359576
1-Chloro-4-(propylsulfanylmethyl)benzene
CID 20770579
1-Chloro-4-(cyclohexylsulfanylmethyl)benzene
CID 134896905
Sulfide, bis(p-chlorophenyl)methyl methyl
CID 177077
1-Chloro-4-(2-cyclohexylsulfanyl-3,3,3-trifluoroprop-1-enyl)benzene
CID 139833829
1-(3-Bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene
CID 175301496

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene (CID 114790082) is 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene is Clc1ccc(CSCC2(CBr)CCCCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene?
The InChIKey is DUJIIOIQFYTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClS/c16-11-15(8-2-1-3-9-15)12-18-10-13-4-6-14(17)7-5-13/h4-7H,1-3,8-12H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene?
1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene has a molecular weight of 347.75 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]-4-chlorobenzene is sourced from PubChem (CID 114790082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).