4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol

C11H13BrS — CID 170479363

IUPAC4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol
SMILESSCCC=Cc1ccccc1CBr
InChIInChI=1S/C11H13BrS/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-3,5-7,13H,4,8-9H2
InChIKeyJBBYGXAPXPRPBI-UHFFFAOYSA-N
MW257.20 g/mol
LogP3.91
Rot. Bonds4

About 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol

4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol (PubChem CID 170479363) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol
PubChem CID170479363
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol
SMILESSCCC=Cc1ccccc1CBr
InChIInChI=1S/C11H13BrS/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-3,5-7,13H,4,8-9H2
InChIKeyJBBYGXAPXPRPBI-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 53.91
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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Related Compounds

4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol
CID 170478024
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
1-(4-bromobut-1-enyl)-2-ethylbenzene
CID 170497012
1-(3-azidoprop-1-enyl)-2-(bromomethyl)benzene
CID 169462718
4-(2,3-dichlorophenyl)but-3-ene-1-thiol
CID 170477864
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
2-(4-bromobut-1-enyl)benzenethiol
CID 170496899
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol (CID 170479363) is 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol is SCCC=Cc1ccccc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol?
The InChIKey is JBBYGXAPXPRPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c12-9-11-7-2-1-5-10(11)6-3-4-8-13/h1-3,5-7,13H,4,8-9H2.
What are the key properties of 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol?
4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol has a molecular weight of 257.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).