1-(2,2-difluoroethylsulfanyl)-3-methylbenzene

C9H10F2S — CID 130741881

IUPAC1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
SMILESCc1cccc(SCC(F)F)c1
InChIInChI=1S/C9H10F2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,9H,6H2,1H3
InChIKeyXWJQRBHQIGJWJW-UHFFFAOYSA-N
MW188.24 g/mol
LogP3.35
Rot. Bonds3

About 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene

1-(2,2-difluoroethylsulfanyl)-3-methylbenzene (PubChem CID 130741881) has the molecular formula C9H10F2S and a molecular weight of 188.24 g/mol. Its IUPAC name is 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
PubChem CID130741881
Molecular FormulaC9H10F2S
Molecular Weight188.24 g/mol
Exact Mass188.05
IUPAC Name1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
SMILESCc1cccc(SCC(F)F)c1
InChIInChI=1S/C9H10F2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,9H,6H2,1H3
InChIKeyXWJQRBHQIGJWJW-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
N,3-dimethyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 79446723
N-ethyl-1-(3-methylphenyl)sulfanylpropan-2-amine
CID 64628097
1-cyclopropyl-2-(3-methylphenyl)sulfanylethanol
CID 66087943
4,6-dimethyl-1-(3-methylphenyl)sulfanylheptan-2-ol
CID 114200730
N-ethyl-1-(3-methylphenyl)sulfanylbutan-2-amine
CID 64626488
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
1-(3-fluoro-4-methylphenyl)-2-(3-methylphenyl)sulfanylethanol
CID 107128531
1-(2,3-difluorophenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 66086989
1-(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 66086016
1-(3-aminophenyl)-2-(3-methylphenyl)sulfanylethanol
CID 62267411

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene?
The IUPAC name of 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene (CID 130741881) is 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene.
What is the SMILES notation for 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene?
The canonical SMILES for 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene is Cc1cccc(SCC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene?
The InChIKey is XWJQRBHQIGJWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,9H,6H2,1H3.
What are the key properties of 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene?
1-(2,2-difluoroethylsulfanyl)-3-methylbenzene has a molecular weight of 188.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylsulfanyl)-3-methylbenzene is sourced from PubChem (CID 130741881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).