4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol

C13H18OS — CID 170478636

IUPAC4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
SMILESCOc1cc(C)c(C=CCCS)cc1C
InChIInChI=1S/C13H18OS/c1-10-9-13(14-3)11(2)8-12(10)6-4-5-7-15/h4,6,8-9,15H,5,7H2,1-3H3
InChIKeySPCOBAKJDPIMRX-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.65
Rot. Bonds4

About 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol

4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol (PubChem CID 170478636) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
PubChem CID170478636
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol
SMILESCOc1cc(C)c(C=CCCS)cc1C
InChIInChI=1S/C13H18OS/c1-10-9-13(14-3)11(2)8-12(10)6-4-5-7-15/h4,6,8-9,15H,5,7H2,1-3H3
InChIKeySPCOBAKJDPIMRX-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.65
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-2,5-dimethylphenyl)prop-2-ene-1-thiol
CID 169455467
(E)-4-(4-methoxy-2,5-dimethylphenyl)but-3-en-1-amine
CID 82077157
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
(E)-3-(2,5-dimethoxy-4-methylphenyl)prop-2-en-1-ol
CID 10512550
(E)-6-(2,5-dimethoxy-4-methylphenyl)-2-methylhex-5-en-2-amine
CID 98017457
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
CID 170478645

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol (CID 170478636) is 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol is COc1cc(C)c(C=CCCS)cc1C.
What is the InChIKey of 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol?
The InChIKey is SPCOBAKJDPIMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10-9-13(14-3)11(2)8-12(10)6-4-5-7-15/h4,6,8-9,15H,5,7H2,1-3H3.
What are the key properties of 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol?
4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol has a molecular weight of 222.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,5-dimethylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).