4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol

C11H13BrS — CID 170479367

IUPAC4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol
SMILESCc1ccc(Br)c(C=CCCS)c1
InChIInChI=1S/C11H13BrS/c1-9-5-6-11(12)10(8-9)4-2-3-7-13/h2,4-6,8,13H,3,7H2,1H3
InChIKeyAZLSLCQGOFQKSA-UHFFFAOYSA-N
MW257.20 g/mol
LogP4.09
Rot. Bonds3

About 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol

4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol (PubChem CID 170479367) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol
PubChem CID170479367
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol
SMILESCc1ccc(Br)c(C=CCCS)c1
InChIInChI=1S/C11H13BrS/c1-9-5-6-11(12)10(8-9)4-2-3-7-13/h2,4-6,8,13H,3,7H2,1H3
InChIKeyAZLSLCQGOFQKSA-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 54.09
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

4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478224
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
4-(2-bromo-4-methylphenyl)but-3-en-1-amine
CID 170487934
4-(2-bromo-4-methylphenyl)but-3-en-1-ol
CID 170477579
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
CID 170479381
4-[4-bromo-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170479442
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863
2-bromo-4-(4-sulfanylbut-1-enyl)phenol
CID 170479387

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol (CID 170479367) is 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol is Cc1ccc(Br)c(C=CCCS)c1.
What is the InChIKey of 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol?
The InChIKey is AZLSLCQGOFQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-9-5-6-11(12)10(8-9)4-2-3-7-13/h2,4-6,8,13H,3,7H2,1H3.
What are the key properties of 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol?
4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol has a molecular weight of 257.20 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170479367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).