1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene

C11H14BrClS — CID 114790074

IUPAC1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
SMILESClc1ccc(CSCCCCBr)cc1
InChIInChI=1S/C11H14BrClS/c12-7-1-2-8-14-9-10-3-5-11(13)6-4-10/h3-6H,1-2,7-9H2
InChIKeySDTVOVWOAAEGEP-UHFFFAOYSA-N
MW293.66 g/mol
LogP4.75
Rot. Bonds6

About 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene

1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene (PubChem CID 114790074) has the molecular formula C11H14BrClS and a molecular weight of 293.66 g/mol. Its IUPAC name is 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
PubChem CID114790074
Molecular FormulaC11H14BrClS
Molecular Weight293.66 g/mol
Exact Mass291.97
IUPAC Name1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
SMILESClc1ccc(CSCCCCBr)cc1
InChIInChI=1S/C11H14BrClS/c12-7-1-2-8-14-9-10-3-5-11(13)6-4-10/h3-6H,1-2,7-9H2
InChIKeySDTVOVWOAAEGEP-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.66
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromobutylsulfanylmethyl)-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

1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
CID 78789979
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
1-(10-bromodecyl)-4-chlorobenzene
CID 10782757
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene
CID 4084287
5-[(4-chlorophenyl)methylsulfanyl]-N-methylsulfonylpentanamide
CID 167898568
1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene
CID 114791406
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 114790479
(4-chlorophenyl)methyl thiohypochlorite
CID 57103251
1-[[1-(bromomethyl)cyclopentyl]methylsulfanylmethyl]-4-chlorobenzene
CID 114790088

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene?
The IUPAC name of 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene (CID 114790074) is 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene?
The canonical SMILES for 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene is Clc1ccc(CSCCCCBr)cc1.
What is the InChIKey of 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene?
The InChIKey is SDTVOVWOAAEGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClS/c12-7-1-2-8-14-9-10-3-5-11(13)6-4-10/h3-6H,1-2,7-9H2.
What are the key properties of 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene?
1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene has a molecular weight of 293.66 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene is sourced from PubChem (CID 114790074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).