1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene

C8H5ClF4S — CID 23563552

IUPAC1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene
SMILESCc1c(F)cc(SC(F)(F)F)cc1Cl
InChIInChI=1S/C8H5ClF4S/c1-4-6(9)2-5(3-7(4)10)14-8(11,12)13/h2-3H,1H3
InChIKeyUMCKBDHHVXVYND-UHFFFAOYSA-N
MW244.64 g/mol
LogP4.40
Rot. Bonds1

About 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene

1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene (PubChem CID 23563552) has the molecular formula C8H5ClF4S and a molecular weight of 244.64 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene
PubChem CID23563552
Molecular FormulaC8H5ClF4S
Molecular Weight244.64 g/mol
Exact Mass243.97
IUPAC Name1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene
SMILESCc1c(F)cc(SC(F)(F)F)cc1Cl
InChIInChI=1S/C8H5ClF4S/c1-4-6(9)2-5(3-7(4)10)14-8(11,12)13/h2-3H,1H3
InChIKeyUMCKBDHHVXVYND-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene (CID 23563552) is 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene is Cc1c(F)cc(SC(F)(F)F)cc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene?
The InChIKey is UMCKBDHHVXVYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4S/c1-4-6(9)2-5(3-7(4)10)14-8(11,12)13/h2-3H,1H3.
What are the key properties of 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene?
1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene has a molecular weight of 244.64 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-methyl-5-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 23563552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).