1-phenylsulfanylnon-1-yn-3-ol

C15H20OS — CID 10422146

IUPAC1-phenylsulfanylnon-1-yn-3-ol
SMILESCCCCCCC(O)C#CSc1ccccc1
InChIInChI=1S/C15H20OS/c1-2-3-4-6-9-14(16)12-13-17-15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,2-4,6,9H2,1H3
InChIKeyFMQHXFVKAKXOHP-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.07
Rot. Bonds6

About 1-phenylsulfanylnon-1-yn-3-ol

1-phenylsulfanylnon-1-yn-3-ol (PubChem CID 10422146) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-phenylsulfanylnon-1-yn-3-ol.

Molecular Properties

Compound Name1-phenylsulfanylnon-1-yn-3-ol
PubChem CID10422146
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name1-phenylsulfanylnon-1-yn-3-ol
SMILESCCCCCCC(O)C#CSc1ccccc1
InChIInChI=1S/C15H20OS/c1-2-3-4-6-9-14(16)12-13-17-15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,2-4,6,9H2,1H3
InChIKeyFMQHXFVKAKXOHP-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
1-phenylsulfanylundecan-2-ol
CID 65142065
2-(1-decylsulfanyl-3-phenylsulfanylprop-2-ynyl)thiophene
CID 53495840
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
(1R)-1-phenyloctan-1-ol
CID 12794259
pentadecan-3-ylsulfanylbenzene
CID 22237783
1-(2-methylphenyl)oct-1-yn-3-ol
CID 146003640
2-phenylsulfanyltetradecanoic acid
CID 15555175
aniline;hexane-1,1-diol
CID 174683657
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
1-phenyldec-1-yn-4-ol
CID 15174596
dodecane;phenol
CID 157210063

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylnon-1-yn-3-ol?
The IUPAC name of 1-phenylsulfanylnon-1-yn-3-ol (CID 10422146) is 1-phenylsulfanylnon-1-yn-3-ol.
What is the SMILES notation for 1-phenylsulfanylnon-1-yn-3-ol?
The canonical SMILES for 1-phenylsulfanylnon-1-yn-3-ol is CCCCCCC(O)C#CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylnon-1-yn-3-ol?
The InChIKey is FMQHXFVKAKXOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-2-3-4-6-9-14(16)12-13-17-15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,2-4,6,9H2,1H3.
What are the key properties of 1-phenylsulfanylnon-1-yn-3-ol?
1-phenylsulfanylnon-1-yn-3-ol has a molecular weight of 248.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylnon-1-yn-3-ol is sourced from PubChem (CID 10422146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).