1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol

C15H19FOS — CID 114190169

IUPAC1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol
SMILESCC(C)(C)C#CCC(O)CSc1ccccc1F
InChIInChI=1S/C15H19FOS/c1-15(2,3)10-6-7-12(17)11-18-14-9-5-4-8-13(14)16/h4-5,8-9,12,17H,7,11H2,1-3H3
InChIKeySKMWPVDRYYSEPJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.72
Rot. Bonds4

About 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol

1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol (PubChem CID 114190169) has the molecular formula C15H19FOS and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol
PubChem CID114190169
Molecular FormulaC15H19FOS
Molecular Weight266.38 g/mol
Exact Mass266.11
IUPAC Name1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol
SMILESCC(C)(C)C#CCC(O)CSc1ccccc1F
InChIInChI=1S/C15H19FOS/c1-15(2,3)10-6-7-12(17)11-18-14-9-5-4-8-13(14)16/h4-5,8-9,12,17H,7,11H2,1-3H3
InChIKeySKMWPVDRYYSEPJ-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.72
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

1-bromo-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 112560931
1-(2-fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335
1-(4-ethylphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66051511
1-(2-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992356
1-(4-fluoro-2-methylphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 114347483
1-(2-fluorophenyl)sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106992357
8,8-dimethyl-1-phenylnon-6-yn-4-ol
CID 114190734
1-(2,6-difluoro-3-methylphenyl)-2-(2-fluorophenyl)sulfanylethanol
CID 82823028
1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166334
2-(2-fluorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60981157
6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine
CID 114190278
1-(2,5-dichlorophenyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66052488

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol?
The IUPAC name of 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol (CID 114190169) is 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol.
What is the SMILES notation for 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol?
The canonical SMILES for 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol is CC(C)(C)C#CCC(O)CSc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol?
The InChIKey is SKMWPVDRYYSEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FOS/c1-15(2,3)10-6-7-12(17)11-18-14-9-5-4-8-13(14)16/h4-5,8-9,12,17H,7,11H2,1-3H3.
What are the key properties of 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol?
1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol has a molecular weight of 266.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol is sourced from PubChem (CID 114190169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).