1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol

C14H21FO2S — CID 103035500

IUPAC1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol
SMILESCOC(C)(C)CCC(O)CSc1cccc(F)c1
InChIInChI=1S/C14H21FO2S/c1-14(2,17-3)8-7-12(16)10-18-13-6-4-5-11(15)9-13/h4-6,9,12,16H,7-8,10H2,1-3H3
InChIKeyYJSQEZOVSZRSEY-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds7

About 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol

1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol (PubChem CID 103035500) has the molecular formula C14H21FO2S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol
PubChem CID103035500
Molecular FormulaC14H21FO2S
Molecular Weight272.38 g/mol
Exact Mass272.12
IUPAC Name1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol
SMILESCOC(C)(C)CCC(O)CSc1cccc(F)c1
InChIInChI=1S/C14H21FO2S/c1-14(2,17-3)8-7-12(16)10-18-13-6-4-5-11(15)9-13/h4-6,9,12,16H,7-8,10H2,1-3H3
InChIKeyYJSQEZOVSZRSEY-UHFFFAOYSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-4-(2-fluorophenyl)sulfanylbutan-2-ol
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(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
2-Methyl-2-phenylsulfanylheptan-3-ol
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(3R)-1-phenylsulfanylpentan-3-ol
CID 12836446
1-Phenylsulfanylhex-5-en-2-ol
CID 65141970
1-Phenylsulfanylpentan-1-ol
CID 67695218
1-(4-Fluorophenyl)sulfanylpropan-2-ol
CID 60880308
1-(2-Fluorophenyl)sulfanyloctan-2-ol
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CID 66070966

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol (CID 103035500) is 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol is COC(C)(C)CCC(O)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol?
The InChIKey is YJSQEZOVSZRSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2S/c1-14(2,17-3)8-7-12(16)10-18-13-6-4-5-11(15)9-13/h4-6,9,12,16H,7-8,10H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol?
1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol has a molecular weight of 272.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-ol is sourced from PubChem (CID 103035500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).