1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene

C12H16ClFOS — CID 102880125

IUPAC1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(CSC(C)CCCl)c(F)c1
InChIInChI=1S/C12H16ClFOS/c1-9(5-6-13)16-8-10-3-4-11(15-2)7-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyGXUYFLBQCLNNHC-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.08
Rot. Bonds6

About 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene

1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene (PubChem CID 102880125) has the molecular formula C12H16ClFOS and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene
PubChem CID102880125
Molecular FormulaC12H16ClFOS
Molecular Weight262.78 g/mol
Exact Mass262.06
IUPAC Name1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(CSC(C)CCCl)c(F)c1
InChIInChI=1S/C12H16ClFOS/c1-9(5-6-13)16-8-10-3-4-11(15-2)7-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyGXUYFLBQCLNNHC-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-3-amine
CID 114177538
1-chloro-2-(4-chlorobutan-2-ylsulfanylmethyl)-4-fluorobenzene
CID 102622034
1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-3-ol
CID 102878488
chloromethyl-[(2-fluoro-4-methoxyphenyl)methyl]-dimethylsilane
CID 19007208
CID 59418410
CID 59418410
2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
CID 117221433
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826
2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66105033
(2-fluoro-4-methoxyphenyl)methyl-methylazanide
CID 89077895
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
CID 102880094

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene (CID 102880125) is 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene is COc1ccc(CSC(C)CCCl)c(F)c1.
What is the InChIKey of 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene?
The InChIKey is GXUYFLBQCLNNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFOS/c1-9(5-6-13)16-8-10-3-4-11(15-2)7-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene?
1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene has a molecular weight of 262.78 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-ylsulfanylmethyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 102880125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).