1-phenylsulfanylpent-1-yn-3-ol

C11H12OS — CID 10330220

IUPAC1-phenylsulfanylpent-1-yn-3-ol
SMILESCCC(O)C#CSc1ccccc1
InChIInChI=1S/C11H12OS/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-7,10,12H,2H2,1H3
InChIKeyDZZJPUGFMXIUML-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.51
Rot. Bonds2

About 1-phenylsulfanylpent-1-yn-3-ol

1-phenylsulfanylpent-1-yn-3-ol (PubChem CID 10330220) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-phenylsulfanylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-phenylsulfanylpent-1-yn-3-ol
PubChem CID10330220
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-phenylsulfanylpent-1-yn-3-ol
SMILESCCC(O)C#CSc1ccccc1
InChIInChI=1S/C11H12OS/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-7,10,12H,2H2,1H3
InChIKeyDZZJPUGFMXIUML-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)ethanol
CID 69685
1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
2-Methyl-3-phenylthiopropanol
CID 12573588
1-(Phenylsulfinyl)propan-2-ol
CID 12619450
2-(Phenylsulfanyl)propan-1-ol
CID 15563453
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylpent-1-yn-3-ol?
The IUPAC name of 1-phenylsulfanylpent-1-yn-3-ol (CID 10330220) is 1-phenylsulfanylpent-1-yn-3-ol.
What is the SMILES notation for 1-phenylsulfanylpent-1-yn-3-ol?
The canonical SMILES for 1-phenylsulfanylpent-1-yn-3-ol is CCC(O)C#CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylpent-1-yn-3-ol?
The InChIKey is DZZJPUGFMXIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-2-10(12)8-9-13-11-6-4-3-5-7-11/h3-7,10,12H,2H2,1H3.
What are the key properties of 1-phenylsulfanylpent-1-yn-3-ol?
1-phenylsulfanylpent-1-yn-3-ol has a molecular weight of 192.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylpent-1-yn-3-ol is sourced from PubChem (CID 10330220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).