1-(3-hydroxy-2-methylphenyl)nonane-1-thione

C16H24OS — CID 87741637

IUPAC1-(3-hydroxy-2-methylphenyl)nonane-1-thione
SMILESCCCCCCCCC(=S)c1cccc(O)c1C
InChIInChI=1S/C16H24OS/c1-3-4-5-6-7-8-12-16(18)14-10-9-11-15(17)13(14)2/h9-11,17H,3-8,12H2,1-2H3
InChIKeyHBEAWVXYKUCDNY-UHFFFAOYSA-N
MW264.43 g/mol
LogP5.17
Rot. Bonds8

About 1-(3-hydroxy-2-methylphenyl)nonane-1-thione

1-(3-hydroxy-2-methylphenyl)nonane-1-thione (PubChem CID 87741637) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylphenyl)nonane-1-thione.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylphenyl)nonane-1-thione
PubChem CID87741637
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name1-(3-hydroxy-2-methylphenyl)nonane-1-thione
SMILESCCCCCCCCC(=S)c1cccc(O)c1C
InChIInChI=1S/C16H24OS/c1-3-4-5-6-7-8-12-16(18)14-10-9-11-15(17)13(14)2/h9-11,17H,3-8,12H2,1-2H3
InChIKeyHBEAWVXYKUCDNY-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylphenyl)nonane-1-thione?
The IUPAC name of 1-(3-hydroxy-2-methylphenyl)nonane-1-thione (CID 87741637) is 1-(3-hydroxy-2-methylphenyl)nonane-1-thione.
What is the SMILES notation for 1-(3-hydroxy-2-methylphenyl)nonane-1-thione?
The canonical SMILES for 1-(3-hydroxy-2-methylphenyl)nonane-1-thione is CCCCCCCCC(=S)c1cccc(O)c1C.
What is the InChIKey of 1-(3-hydroxy-2-methylphenyl)nonane-1-thione?
The InChIKey is HBEAWVXYKUCDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-3-4-5-6-7-8-12-16(18)14-10-9-11-15(17)13(14)2/h9-11,17H,3-8,12H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2-methylphenyl)nonane-1-thione?
1-(3-hydroxy-2-methylphenyl)nonane-1-thione has a molecular weight of 264.43 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylphenyl)nonane-1-thione is sourced from PubChem (CID 87741637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).