1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene

C10H11BrS — CID 169475048

IUPAC1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(C=CCBr)c1
InChIInChI=1S/C10H11BrS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7H2,1H3
InChIKeySKHMWCOJTZPGAU-UHFFFAOYSA-N
MW243.17 g/mol
LogP3.82
Rot. Bonds3

About 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene

1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene (PubChem CID 169475048) has the molecular formula C10H11BrS and a molecular weight of 243.17 g/mol. Its IUPAC name is 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene
PubChem CID169475048
Molecular FormulaC10H11BrS
Molecular Weight243.17 g/mol
Exact Mass241.98
IUPAC Name1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene
SMILESCSc1cccc(C=CCBr)c1
InChIInChI=1S/C10H11BrS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7H2,1H3
InChIKeySKHMWCOJTZPGAU-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 53.82
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

3-(3-methylsulfanylphenyl)prop-2-en-1-amine
CID 169463170
1-(3-chloroprop-1-enyl)-3-methylsulfanylbenzene
CID 169476898
4-(3-methylsulfanylphenyl)but-3-enoic acid
CID 170483116
1-benzylsulfanyl-3-(3-bromoprop-1-enyl)benzene
CID 54180281
1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681
3-(3-bromoprop-1-enyl)benzaldehyde
CID 169475107
3-(3-bromoprop-1-enyl)-N,N-dimethylaniline
CID 169475509
3-(3-methylsulfanylphenyl)prop-2-enamide
CID 169481437
1-bromo-4-[(E)-3-bromoprop-1-enyl]-2-fluorobenzene
CID 81440266
3-bromoprop-1-enylbenzene;prop-1-ene
CID 67394567
4-(3-bromoprop-1-enyl)-1,2-difluorobenzene
CID 4997890
3-(3-ethylsulfanylphenyl)prop-2-en-1-ol
CID 169453161

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene?
The IUPAC name of 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene (CID 169475048) is 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene.
What is the SMILES notation for 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene?
The canonical SMILES for 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene is CSc1cccc(C=CCBr)c1.
What is the InChIKey of 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene?
The InChIKey is SKHMWCOJTZPGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7H2,1H3.
What are the key properties of 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene?
1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene has a molecular weight of 243.17 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-enyl)-3-methylsulfanylbenzene is sourced from PubChem (CID 169475048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).