2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene

C14H11ClF2S — CID 71015943

IUPAC2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene
SMILESCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl
InChIInChI=1S/C14H11ClF2S/c1-9-5-6-12(8-13(9)15)18-11-4-2-3-10(7-11)14(16)17/h2-8,14H,1H3
InChIKeyKHGGNZLTANDXKP-UHFFFAOYSA-N
MW284.76 g/mol
LogP5.74
Rot. Bonds3

About 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene

2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene (PubChem CID 71015943) has the molecular formula C14H11ClF2S and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene
PubChem CID71015943
Molecular FormulaC14H11ClF2S
Molecular Weight284.76 g/mol
Exact Mass284.02
IUPAC Name2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene
SMILESCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl
InChIInChI=1S/C14H11ClF2S/c1-9-5-6-12(8-13(9)15)18-11-4-2-3-10(7-11)14(16)17/h2-8,14H,1H3
InChIKeyKHGGNZLTANDXKP-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.76
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene?
The IUPAC name of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene (CID 71015943) is 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene?
The canonical SMILES for 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene is Cc1ccc(Sc2cccc(C(F)F)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene?
The InChIKey is KHGGNZLTANDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2S/c1-9-5-6-12(8-13(9)15)18-11-4-2-3-10(7-11)14(16)17/h2-8,14H,1H3.
What are the key properties of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene?
2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene has a molecular weight of 284.76 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-methylbenzene is sourced from PubChem (CID 71015943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).