1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one

C12H15FOS — CID 79446136

IUPAC1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one
SMILESCCC(C)C(=O)CSc1ccccc1F
InChIInChI=1S/C12H15FOS/c1-3-9(2)11(14)8-15-12-7-5-4-6-10(12)13/h4-7,9H,3,8H2,1-2H3
InChIKeyGHRKBDZVEDGTLV-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.53
Rot. Bonds5

About 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one

1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one (PubChem CID 79446136) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one
PubChem CID79446136
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one
SMILESCCC(C)C(=O)CSc1ccccc1F
InChIInChI=1S/C12H15FOS/c1-3-9(2)11(14)8-15-12-7-5-4-6-10(12)13/h4-7,9H,3,8H2,1-2H3
InChIKeyGHRKBDZVEDGTLV-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
2-(2-fluorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43412043
2-(2-fluorophenyl)sulfanyl-N-(1-hydroxypentan-3-yl)acetamide
CID 115767175
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 62822271
2-ethoxy-3-(2-fluorophenyl)sulfanylpropanoic acid
CID 63099095
2-(2-fluorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914295
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420
N-(2-ethyl-2-hydroxybutyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 65112402
2-(2-fluorophenyl)sulfanyl-N-(3-hydroxybutyl)-N-methylacetamide
CID 115691480
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one?
The IUPAC name of 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one (CID 79446136) is 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one is CCC(C)C(=O)CSc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one?
The InChIKey is GHRKBDZVEDGTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS/c1-3-9(2)11(14)8-15-12-7-5-4-6-10(12)13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one?
1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one has a molecular weight of 226.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one is sourced from PubChem (CID 79446136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).