1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol

C18H19FOS — CID 129107045

IUPAC1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol
SMILESCC(O)(C#CS(C)(c1ccccc1)c1ccccc1)CF
InChIInChI=1S/C18H19FOS/c1-18(20,15-19)13-14-21(2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,15H2,1-2H3
InChIKeyCGIVHTBFVSIVFJ-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.22
Rot. Bonds3

About 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol

1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol (PubChem CID 129107045) has the molecular formula C18H19FOS and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol
PubChem CID129107045
Molecular FormulaC18H19FOS
Molecular Weight302.41 g/mol
Exact Mass302.11
IUPAC Name1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol
SMILESCC(O)(C#CS(C)(c1ccccc1)c1ccccc1)CF
InChIInChI=1S/C18H19FOS/c1-18(20,15-19)13-14-21(2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,15H2,1-2H3
InChIKeyCGIVHTBFVSIVFJ-UHFFFAOYSA-N
XLogP4.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol?
The IUPAC name of 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol (CID 129107045) is 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol.
What is the SMILES notation for 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol?
The canonical SMILES for 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol is CC(O)(C#CS(C)(c1ccccc1)c1ccccc1)CF.
What is the InChIKey of 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol?
The InChIKey is CGIVHTBFVSIVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FOS/c1-18(20,15-19)13-14-21(2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,15H2,1-2H3.
What are the key properties of 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol?
1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol has a molecular weight of 302.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-[methyl(diphenyl)-λ4-sulfanyl]but-3-yn-2-ol is sourced from PubChem (CID 129107045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).