1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one

C12H14ClFOS — CID 103048010

IUPAC1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one
SMILESCCCSCC(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFOS/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6H,2,5,7-8H2,1H3
InChIKeyUGVDATKNSJMQCY-UHFFFAOYSA-N
MW260.76 g/mol
LogP3.73
Rot. Bonds6

About 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one

1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one (PubChem CID 103048010) has the molecular formula C12H14ClFOS and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one
PubChem CID103048010
Molecular FormulaC12H14ClFOS
Molecular Weight260.76 g/mol
Exact Mass260.04
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one
SMILESCCCSCC(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFOS/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6H,2,5,7-8H2,1H3
InChIKeyUGVDATKNSJMQCY-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one
CID 65129882
4-amino-1-(5-chloro-2-fluorophenyl)hexan-2-one
CID 103052461
1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
CID 65129763
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
1-(5-chloro-2-fluorophenyl)-3-(4-hydroxyphenyl)propan-2-one
CID 161028075
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
CID 103047305
1-[2-(aminomethyl)phenyl]-3-(5-chloro-2-fluorophenyl)propan-2-one
CID 103052423
1-(5-chloro-2-fluorophenyl)-3-ethylheptan-2-one
CID 103052605
2-(5-chloro-2-fluorophenyl)-N'-methylacetohydrazide
CID 116846232
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one (CID 103048010) is 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one is CCCSCC(=O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one?
The InChIKey is UGVDATKNSJMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFOS/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one?
1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one has a molecular weight of 260.76 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-propylsulfanylpropan-2-one is sourced from PubChem (CID 103048010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).