1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene

C12H15BrS — CID 79323960

IUPAC1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene
SMILESCCC(=Cc1ccc(SC)cc1)CBr
InChIInChI=1S/C12H15BrS/c1-3-10(9-13)8-11-4-6-12(14-2)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyIVDGPADUWKJLCR-UHFFFAOYSA-N
MW271.22 g/mol
LogP4.60
Rot. Bonds4

About 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene

1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene (PubChem CID 79323960) has the molecular formula C12H15BrS and a molecular weight of 271.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene
PubChem CID79323960
Molecular FormulaC12H15BrS
Molecular Weight271.22 g/mol
Exact Mass270.01
IUPAC Name1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene
SMILESCCC(=Cc1ccc(SC)cc1)CBr
InChIInChI=1S/C12H15BrS/c1-3-10(9-13)8-11-4-6-12(14-2)7-5-11/h4-8H,3,9H2,1-2H3
InChIKeyIVDGPADUWKJLCR-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 54.60
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

2-[(4-methylsulfanylphenyl)methylidene]butanal
CID 79331111
1-(2-benzyl-3-phenylprop-1-enyl)-4-methylsulfanylbenzene
CID 141388194
1-(2,2-difluoroethenyl)-4-methylsulfanylbenzene
CID 102110854
3-[2-(bromomethyl)but-1-enyl]thiophene
CID 79324461
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
1-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]-4-methylsulfanylbenzene
CID 59296819
2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene
CID 79323296
2-[(4-bromophenyl)methylidene]butan-1-amine
CID 79323672
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
1-[2-(bromomethyl)but-1-enyl]-3-(methoxymethyl)benzene
CID 79323129
2-(chloromethyl)but-1-enylbenzene
CID 54330617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene (CID 79323960) is 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene is CCC(=Cc1ccc(SC)cc1)CBr.
What is the InChIKey of 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene?
The InChIKey is IVDGPADUWKJLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrS/c1-3-10(9-13)8-11-4-6-12(14-2)7-5-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene?
1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene has a molecular weight of 271.22 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)but-1-enyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 79323960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).