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

C12H16OS — CID 170478221

IUPAC4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
SMILESCOc1ccc(C=CCCS)cc1C
InChIInChI=1S/C12H16OS/c1-10-9-11(5-3-4-8-14)6-7-12(10)13-2/h3,5-7,9,14H,4,8H2,1-2H3
InChIKeyWBBAONQCXNDXDC-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.34
Rot. Bonds4

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

4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol (PubChem CID 170478221) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
PubChem CID170478221
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
SMILESCOc1ccc(C=CCCS)cc1C
InChIInChI=1S/C12H16OS/c1-10-9-11(5-3-4-8-14)6-7-12(10)13-2/h3,5-7,9,14H,4,8H2,1-2H3
InChIKeyWBBAONQCXNDXDC-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)prop-2-ene-1-thiol
CID 169455055
4-(4-methoxy-3-methylphenyl)-N-methylbut-3-en-1-amine
CID 170495663
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
CID 170478636
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236
4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol
CID 170479131
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol (CID 170478221) is 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol is COc1ccc(C=CCCS)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol?
The InChIKey is WBBAONQCXNDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10-9-11(5-3-4-8-14)6-7-12(10)13-2/h3,5-7,9,14H,4,8H2,1-2H3.
What are the key properties of 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol?
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol has a molecular weight of 208.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).