1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene

C11H12BrF3S — CID 118802646

IUPAC1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(SC(F)(F)F)ccc1CCCBr
InChIInChI=1S/C11H12BrF3S/c1-8-7-10(16-11(13,14)15)5-4-9(8)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyPARDUNNOMFHOIS-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.93
Rot. Bonds4

About 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene

1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 118802646) has the molecular formula C11H12BrF3S and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID118802646
Molecular FormulaC11H12BrF3S
Molecular Weight313.18 g/mol
Exact Mass311.98
IUPAC Name1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(SC(F)(F)F)ccc1CCCBr
InChIInChI=1S/C11H12BrF3S/c1-8-7-10(16-11(13,14)15)5-4-9(8)3-2-6-12/h4-5,7H,2-3,6H2,1H3
InChIKeyPARDUNNOMFHOIS-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 118854823
1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene;ethane
CID 143144581
1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 139371746
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118853367
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 166641360
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
CID 134621822
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
2-propyl-5-(trifluoromethylsulfanyl)phenol
CID 11322305
1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
CID 118847353
1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3716909
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616318
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene (CID 118802646) is 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene is Cc1cc(SC(F)(F)F)ccc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is PARDUNNOMFHOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3S/c1-8-7-10(16-11(13,14)15)5-4-9(8)3-2-6-12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene?
1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 313.18 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118802646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).