1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol

C13H18O2S — CID 14227216

IUPAC1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol
SMILESCOC(Sc1ccccc1)C(O)C=C(C)C
InChIInChI=1S/C13H18O2S/c1-10(2)9-12(14)13(15-3)16-11-7-5-4-6-8-11/h4-9,12-14H,1-3H3
InChIKeyFBKQUEVIPIDODF-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.08
Rot. Bonds5

About 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol

1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol (PubChem CID 14227216) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol.

Molecular Properties

Compound Name1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol
PubChem CID14227216
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol
SMILESCOC(Sc1ccccc1)C(O)C=C(C)C
InChIInChI=1S/C13H18O2S/c1-10(2)9-12(14)13(15-3)16-11-7-5-4-6-8-11/h4-9,12-14H,1-3H3
InChIKeyFBKQUEVIPIDODF-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol?
The IUPAC name of 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol (CID 14227216) is 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol.
What is the SMILES notation for 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol?
The canonical SMILES for 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol is COC(Sc1ccccc1)C(O)C=C(C)C.
What is the InChIKey of 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol?
The InChIKey is FBKQUEVIPIDODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)9-12(14)13(15-3)16-11-7-5-4-6-8-11/h4-9,12-14H,1-3H3.
What are the key properties of 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol?
1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol has a molecular weight of 238.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-1-phenylsulfanylpent-3-en-2-ol is sourced from PubChem (CID 14227216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).