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

C14H6Cl2F3NS2 — CID 86730819

IUPAC1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1ccc(Sc2c(Cl)cc(N=C=S)cc2Cl)cc1
InChIInChI=1S/C14H6Cl2F3NS2/c15-11-5-9(20-7-21)6-12(16)13(11)22-10-3-1-8(2-4-10)14(17,18)19/h1-6H
InChIKeyAOSVTKVJJXWOLW-UHFFFAOYSA-N
MW380.24 g/mol
LogP6.90
Rot. Bonds3

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

1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 86730819) has the molecular formula C14H6Cl2F3NS2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID86730819
Molecular FormulaC14H6Cl2F3NS2
Molecular Weight380.24 g/mol
Exact Mass378.93
IUPAC Name1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFC(F)(F)c1ccc(Sc2c(Cl)cc(N=C=S)cc2Cl)cc1
InChIInChI=1S/C14H6Cl2F3NS2/c15-11-5-9(20-7-21)6-12(16)13(11)22-10-3-1-8(2-4-10)14(17,18)19/h1-6H
InChIKeyAOSVTKVJJXWOLW-UHFFFAOYSA-N
XLogP6.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.24
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene (CID 86730819) is 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene is FC(F)(F)c1ccc(Sc2c(Cl)cc(N=C=S)cc2Cl)cc1.
What is the InChIKey of 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is AOSVTKVJJXWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NS2/c15-11-5-9(20-7-21)6-12(16)13(11)22-10-3-1-8(2-4-10)14(17,18)19/h1-6H.
What are the key properties of 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene?
1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 380.24 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-isothiocyanato-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 86730819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).