1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene

C14H9Cl2F3S — CID 90369429

IUPAC1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCc1cc(Cl)c(Sc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C14H9Cl2F3S/c1-8-6-11(15)13(12(16)7-8)20-10-4-2-9(3-5-10)14(17,18)19/h2-7H,1H3
InChIKeyXXGXQOUGNZKBLS-UHFFFAOYSA-N
MW337.19 g/mol
LogP6.47
Rot. Bonds2

About 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene

1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 90369429) has the molecular formula C14H9Cl2F3S and a molecular weight of 337.19 g/mol. Its IUPAC name is 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID90369429
Molecular FormulaC14H9Cl2F3S
Molecular Weight337.19 g/mol
Exact Mass335.98
IUPAC Name1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCc1cc(Cl)c(Sc2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C14H9Cl2F3S/c1-8-6-11(15)13(12(16)7-8)20-10-4-2-9(3-5-10)14(17,18)19/h2-7H,1H3
InChIKeyXXGXQOUGNZKBLS-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.19
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene (CID 90369429) is 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene is Cc1cc(Cl)c(Sc2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is XXGXQOUGNZKBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3S/c1-8-6-11(15)13(12(16)7-8)20-10-4-2-9(3-5-10)14(17,18)19/h2-7H,1H3.
What are the key properties of 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 337.19 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 90369429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).