4-(3-bromophenyl)but-3-ene-1-thiol

C10H11BrS — CID 170479347

IUPAC4-(3-bromophenyl)but-3-ene-1-thiol
SMILESSCCC=Cc1cccc(Br)c1
InChIInChI=1S/C10H11BrS/c11-10-6-3-5-9(8-10)4-1-2-7-12/h1,3-6,8,12H,2,7H2
InChIKeyHXEFOZOADUWBAU-UHFFFAOYSA-N
MW243.17 g/mol
LogP3.78
Rot. Bonds3

About 4-(3-bromophenyl)but-3-ene-1-thiol

4-(3-bromophenyl)but-3-ene-1-thiol (PubChem CID 170479347) has the molecular formula C10H11BrS and a molecular weight of 243.17 g/mol. Its IUPAC name is 4-(3-bromophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3-bromophenyl)but-3-ene-1-thiol
PubChem CID170479347
Molecular FormulaC10H11BrS
Molecular Weight243.17 g/mol
Exact Mass241.98
IUPAC Name4-(3-bromophenyl)but-3-ene-1-thiol
SMILESSCCC=Cc1cccc(Br)c1
InChIInChI=1S/C10H11BrS/c11-10-6-3-5-9(8-10)4-1-2-7-12/h1,3-6,8,12H,2,7H2
InChIKeyHXEFOZOADUWBAU-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
1-bromo-3-[(E)-but-1-enyl]benzene
CID 22159609
4-[3-(dimethylamino)phenyl]but-3-ene-1-thiol
CID 170478346
4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol
CID 170479354
4-(3-methylsulfonylphenyl)but-3-ene-1-thiol
CID 170478553
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
CID 170479381
2-bromo-4-(4-sulfanylbut-1-enyl)phenol
CID 170479387
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
1-bromo-3-[(Z)-2-(4-bromophenyl)ethenyl]benzene
CID 67720671
4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
CID 170478713
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170479442

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(3-bromophenyl)but-3-ene-1-thiol (CID 170479347) is 4-(3-bromophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3-bromophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3-bromophenyl)but-3-ene-1-thiol is SCCC=Cc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)but-3-ene-1-thiol?
The InChIKey is HXEFOZOADUWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrS/c11-10-6-3-5-9(8-10)4-1-2-7-12/h1,3-6,8,12H,2,7H2.
What are the key properties of 4-(3-bromophenyl)but-3-ene-1-thiol?
4-(3-bromophenyl)but-3-ene-1-thiol has a molecular weight of 243.17 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170479347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).