1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol

C13H15FOS — CID 104803944

IUPAC1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol
SMILESCC#CCCC(O)CSc1cccc(F)c1
InChIInChI=1S/C13H15FOS/c1-2-3-4-7-12(15)10-16-13-8-5-6-11(14)9-13/h5-6,8-9,12,15H,4,7,10H2,1H3
InChIKeyVXFXTYLCTLQJLA-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.08
Rot. Bonds5

About 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol

1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol (PubChem CID 104803944) has the molecular formula C13H15FOS and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol
PubChem CID104803944
Molecular FormulaC13H15FOS
Molecular Weight238.33 g/mol
Exact Mass238.08
IUPAC Name1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol
SMILESCC#CCCC(O)CSc1cccc(F)c1
InChIInChI=1S/C13H15FOS/c1-2-3-4-7-12(15)10-16-13-8-5-6-11(14)9-13/h5-6,8-9,12,15H,4,7,10H2,1H3
InChIKeyVXFXTYLCTLQJLA-UHFFFAOYSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.08
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

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CID 69685
1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(4-Fluoro-phenylsulfanyl)-ethanol
CID 2759148
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
cis-(1R,2S)-2-phenylsulfanylcyclopentan-1-ol
CID 90662595
5-Phenylsulfanylpentan-1-ol
CID 346015
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
1-(Phenylsulfanyl)-2-octanol
CID 11276474

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol?
The IUPAC name of 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol (CID 104803944) is 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol?
The canonical SMILES for 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol is CC#CCCC(O)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol?
The InChIKey is VXFXTYLCTLQJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS/c1-2-3-4-7-12(15)10-16-13-8-5-6-11(14)9-13/h5-6,8-9,12,15H,4,7,10H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol?
1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol has a molecular weight of 238.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanylhept-5-yn-2-ol is sourced from PubChem (CID 104803944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).