5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one

C12H12ClFOS — CID 174584446

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one
SMILESCC1SC(Cc2ccc(F)c(Cl)c2)CC1=O
InChIInChI=1S/C12H12ClFOS/c1-7-12(15)6-9(16-7)4-8-2-3-11(14)10(13)5-8/h2-3,5,7,9H,4,6H2,1H3
InChIKeyBXBVFRQNWZKTDW-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.48
Rot. Bonds2

About 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one

5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one (PubChem CID 174584446) has the molecular formula C12H12ClFOS and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one
PubChem CID174584446
Molecular FormulaC12H12ClFOS
Molecular Weight258.75 g/mol
Exact Mass258.03
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one
SMILESCC1SC(Cc2ccc(F)c(Cl)c2)CC1=O
InChIInChI=1S/C12H12ClFOS/c1-7-12(15)6-9(16-7)4-8-2-3-11(14)10(13)5-8/h2-3,5,7,9H,4,6H2,1H3
InChIKeyBXBVFRQNWZKTDW-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one
CID 141158364
2-chloro-4-(cyclopropylmethyl)-1-fluorobenzene
CID 155293823
1-[(3-chloro-4-fluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79406732
3-[(3-chloro-4-fluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 103041667
3-[(3-chloro-4-fluorophenyl)methyl]-N-methylcyclopentan-1-amine
CID 103041633
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
3-(3-chloro-4-fluorophenyl)-2-methylcyclobutan-1-one
CID 81418582
4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 175784841
2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458270
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 103042349

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one (CID 174584446) is 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one is CC1SC(Cc2ccc(F)c(Cl)c2)CC1=O.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one?
The InChIKey is BXBVFRQNWZKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFOS/c1-7-12(15)6-9(16-7)4-8-2-3-11(14)10(13)5-8/h2-3,5,7,9H,4,6H2,1H3.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one?
5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one has a molecular weight of 258.75 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-one is sourced from PubChem (CID 174584446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).