1-(3-methylsulfanylphenyl)hept-1-yn-3-ol

C14H18OS — CID 146003688

IUPAC1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1cccc(SC)c1
InChIInChI=1S/C14H18OS/c1-3-4-7-13(15)10-9-12-6-5-8-14(11-12)16-2/h5-6,8,11,13,15H,3-4,7H2,1-2H3
InChIKeyTVTHYOYBRTVXSW-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol

1-(3-methylsulfanylphenyl)hept-1-yn-3-ol (PubChem CID 146003688) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
PubChem CID146003688
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name1-(3-methylsulfanylphenyl)hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1cccc(SC)c1
InChIInChI=1S/C14H18OS/c1-3-4-7-13(15)10-9-12-6-5-8-14(11-12)16-2/h5-6,8,11,13,15H,3-4,7H2,1-2H3
InChIKeyTVTHYOYBRTVXSW-UHFFFAOYSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-methylsulfanylphenyl)hept-1-yn-3-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-(3-methylsulfanylphenyl)hept-1-yn-3-ol?
The IUPAC name of 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol (CID 146003688) is 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol?
The canonical SMILES for 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol is CCCCC(O)C#Cc1cccc(SC)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol?
The InChIKey is TVTHYOYBRTVXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-3-4-7-13(15)10-9-12-6-5-8-14(11-12)16-2/h5-6,8,11,13,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol?
1-(3-methylsulfanylphenyl)hept-1-yn-3-ol has a molecular weight of 234.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)hept-1-yn-3-ol is sourced from PubChem (CID 146003688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).