3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol

C15H20OS — CID 14637725

IUPAC3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol
SMILESCSc1cccc(C#CC(C)(O)C(C)(C)C)c1
InChIInChI=1S/C15H20OS/c1-14(2,3)15(4,16)10-9-12-7-6-8-13(11-12)17-5/h6-8,11,16H,1-5H3
InChIKeyUVKSEZIWFHTZPT-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.56
Rot. Bonds1

About 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol

3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol (PubChem CID 14637725) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol.

Molecular Properties

Compound Name3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol
PubChem CID14637725
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol
SMILESCSc1cccc(C#CC(C)(O)C(C)(C)C)c1
InChIInChI=1S/C15H20OS/c1-14(2,3)15(4,16)10-9-12-7-6-8-13(11-12)17-5/h6-8,11,16H,1-5H3
InChIKeyUVKSEZIWFHTZPT-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol?
The IUPAC name of 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol (CID 14637725) is 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol.
What is the SMILES notation for 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol?
The canonical SMILES for 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol is CSc1cccc(C#CC(C)(O)C(C)(C)C)c1.
What is the InChIKey of 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol?
The InChIKey is UVKSEZIWFHTZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-14(2,3)15(4,16)10-9-12-7-6-8-13(11-12)17-5/h6-8,11,16H,1-5H3.
What are the key properties of 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol?
3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol has a molecular weight of 248.39 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-(3-methylsulfanylphenyl)pent-1-yn-3-ol is sourced from PubChem (CID 14637725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).