2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one

C16H21FOS3 — CID 164666712

IUPAC2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
SMILESCSC(SC)=C(SCCCC(C)F)C(=O)c1ccccc1
InChIInChI=1S/C16H21FOS3/c1-12(17)8-7-11-21-15(16(19-2)20-3)14(18)13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3
InChIKeyFUGRBGCZIBSZLA-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.64
Rot. Bonds9

About 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one

2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one (PubChem CID 164666712) has the molecular formula C16H21FOS3 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
PubChem CID164666712
Molecular FormulaC16H21FOS3
Molecular Weight344.54 g/mol
Exact Mass344.07
IUPAC Name2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
SMILESCSC(SC)=C(SCCCC(C)F)C(=O)c1ccccc1
InChIInChI=1S/C16H21FOS3/c1-12(17)8-7-11-21-15(16(19-2)20-3)14(18)13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3
InChIKeyFUGRBGCZIBSZLA-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

S-methyl thiobenzoate
CID 80024
3,3-Bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 280923
2-(Methylsulfonyl)acetophenone
CID 19457
S-(Phenylmethyl) benzenecarbothioate
CID 25954
2-[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid
CID 290218
Phenacyl thiocyanate
CID 219693
1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
Isothiochromanone
CID 78150
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
2-Ethylsulfanylnaphthalene-1,4-dione
CID 241362
2,3-Bis(methylthio)-1,4-naphthalenedione
CID 351827

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one (CID 164666712) is 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one is CSC(SC)=C(SCCCC(C)F)C(=O)c1ccccc1.
What is the InChIKey of 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one?
The InChIKey is FUGRBGCZIBSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FOS3/c1-12(17)8-7-11-21-15(16(19-2)20-3)14(18)13-9-5-4-6-10-13/h4-6,9-10,12H,7-8,11H2,1-3H3.
What are the key properties of 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one?
2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one has a molecular weight of 344.54 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 164666712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).