1-(difluoromethylsulfinyl)-4-methylbenzene

C8H8F2OS — CID 586872

IUPAC1-(difluoromethylsulfinyl)-4-methylbenzene
SMILESCc1ccc(S(=O)C(F)F)cc1
InChIInChI=1S/C8H8F2OS/c1-6-2-4-7(5-3-6)12(11)8(9)10/h2-5,8H,1H3
InChIKeyNTHUJCXIKMNSCY-UHFFFAOYSA-N
MW190.21 g/mol
LogP2.33
Rot. Bonds2

About 1-(difluoromethylsulfinyl)-4-methylbenzene

1-(difluoromethylsulfinyl)-4-methylbenzene (PubChem CID 586872) has the molecular formula C8H8F2OS and a molecular weight of 190.21 g/mol. Its IUPAC name is 1-(difluoromethylsulfinyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(difluoromethylsulfinyl)-4-methylbenzene
PubChem CID586872
Molecular FormulaC8H8F2OS
Molecular Weight190.21 g/mol
Exact Mass190.03
IUPAC Name1-(difluoromethylsulfinyl)-4-methylbenzene
SMILESCc1ccc(S(=O)C(F)F)cc1
InChIInChI=1S/C8H8F2OS/c1-6-2-4-7(5-3-6)12(11)8(9)10/h2-5,8H,1H3
InChIKeyNTHUJCXIKMNSCY-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
4-(difluoromethylsulfinyl)-N-methylaniline;ethane
CID 145395301
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
CID 10060133
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
3-(4-methylphenyl)sulfinylpentanenitrile
CID 64691280
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
1-[(R)-ethynylsulfinyl]-4-methylbenzene
CID 11137478
1-methyl-4-[(S)-prop-1-ynylsulfinyl]benzene
CID 134894533
(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 10037170
1,1-difluoroethane;1,4-xylene
CID 169209229
(Z)-3,3-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]prop-1-en-2-amine
CID 10585609

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfinyl)-4-methylbenzene?
The IUPAC name of 1-(difluoromethylsulfinyl)-4-methylbenzene (CID 586872) is 1-(difluoromethylsulfinyl)-4-methylbenzene.
What is the SMILES notation for 1-(difluoromethylsulfinyl)-4-methylbenzene?
The canonical SMILES for 1-(difluoromethylsulfinyl)-4-methylbenzene is Cc1ccc(S(=O)C(F)F)cc1.
What is the InChIKey of 1-(difluoromethylsulfinyl)-4-methylbenzene?
The InChIKey is NTHUJCXIKMNSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2OS/c1-6-2-4-7(5-3-6)12(11)8(9)10/h2-5,8H,1H3.
What are the key properties of 1-(difluoromethylsulfinyl)-4-methylbenzene?
1-(difluoromethylsulfinyl)-4-methylbenzene has a molecular weight of 190.21 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfinyl)-4-methylbenzene is sourced from PubChem (CID 586872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).