3-(4-bromobut-1-enyl)benzenethiol

C10H11BrS — CID 170496900

IUPAC3-(4-bromobut-1-enyl)benzenethiol
SMILESSc1cccc(C=CCCBr)c1
InChIInChI=1S/C10H11BrS/c11-7-2-1-4-9-5-3-6-10(12)8-9/h1,3-6,8,12H,2,7H2
InChIKeyAPDHRBYWAQITEW-UHFFFAOYSA-N
MW243.17 g/mol
LogP3.77
Rot. Bonds3

About 3-(4-bromobut-1-enyl)benzenethiol

3-(4-bromobut-1-enyl)benzenethiol (PubChem CID 170496900) has the molecular formula C10H11BrS and a molecular weight of 243.17 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)benzenethiol.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)benzenethiol
PubChem CID170496900
Molecular FormulaC10H11BrS
Molecular Weight243.17 g/mol
Exact Mass241.98
IUPAC Name3-(4-bromobut-1-enyl)benzenethiol
SMILESSc1cccc(C=CCCBr)c1
InChIInChI=1S/C10H11BrS/c11-7-2-1-4-9-5-3-6-10(12)8-9/h1,3-6,8,12H,2,7H2
InChIKeyAPDHRBYWAQITEW-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)benzenethiol?
The IUPAC name of 3-(4-bromobut-1-enyl)benzenethiol (CID 170496900) is 3-(4-bromobut-1-enyl)benzenethiol.
What is the SMILES notation for 3-(4-bromobut-1-enyl)benzenethiol?
The canonical SMILES for 3-(4-bromobut-1-enyl)benzenethiol is Sc1cccc(C=CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-enyl)benzenethiol?
The InChIKey is APDHRBYWAQITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrS/c11-7-2-1-4-9-5-3-6-10(12)8-9/h1,3-6,8,12H,2,7H2.
What are the key properties of 3-(4-bromobut-1-enyl)benzenethiol?
3-(4-bromobut-1-enyl)benzenethiol has a molecular weight of 243.17 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)benzenethiol is sourced from PubChem (CID 170496900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).