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

C11H14S — CID 170477722

IUPAC4-(4-methylphenyl)but-3-ene-1-thiol
SMILESCc1ccc(C=CCCS)cc1
InChIInChI=1S/C11H14S/c1-10-5-7-11(8-6-10)4-2-3-9-12/h2,4-8,12H,3,9H2,1H3
InChIKeyMIDSJRSANCJYOA-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.33
Rot. Bonds3

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

4-(4-methylphenyl)but-3-ene-1-thiol (PubChem CID 170477722) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-(4-methylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-methylphenyl)but-3-ene-1-thiol
PubChem CID170477722
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name4-(4-methylphenyl)but-3-ene-1-thiol
SMILESCc1ccc(C=CCCS)cc1
InChIInChI=1S/C11H14S/c1-10-5-7-11(8-6-10)4-2-3-9-12/h2,4-8,12H,3,9H2,1H3
InChIKeyMIDSJRSANCJYOA-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-methylphenyl)but-3-ene-1-thiol (CID 170477722) is 4-(4-methylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-methylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-methylphenyl)but-3-ene-1-thiol is Cc1ccc(C=CCCS)cc1.
What is the InChIKey of 4-(4-methylphenyl)but-3-ene-1-thiol?
The InChIKey is MIDSJRSANCJYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-10-5-7-11(8-6-10)4-2-3-9-12/h2,4-8,12H,3,9H2,1H3.
What are the key properties of 4-(4-methylphenyl)but-3-ene-1-thiol?
4-(4-methylphenyl)but-3-ene-1-thiol has a molecular weight of 178.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170477722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).