1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene

C9H3Cl4F2NS2 — CID 154131223

IUPAC1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene
SMILESFC(F)(Sc1cc(N=C=S)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H3Cl4F2NS2/c10-6-2-1-5(16-4-17)3-7(6)18-9(14,15)8(11,12)13/h1-3H
InChIKeyREJBUGZLYSOXEF-UHFFFAOYSA-N
MW369.07 g/mol
LogP6.13
Rot. Bonds3

About 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene

1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene (PubChem CID 154131223) has the molecular formula C9H3Cl4F2NS2 and a molecular weight of 369.07 g/mol. Its IUPAC name is 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene
PubChem CID154131223
Molecular FormulaC9H3Cl4F2NS2
Molecular Weight369.07 g/mol
Exact Mass366.84
IUPAC Name1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene
SMILESFC(F)(Sc1cc(N=C=S)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C9H3Cl4F2NS2/c10-6-2-1-5(16-4-17)3-7(6)18-9(14,15)8(11,12)13/h1-3H
InChIKeyREJBUGZLYSOXEF-UHFFFAOYSA-N
XLogP6.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.07
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene?
The IUPAC name of 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene (CID 154131223) is 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene is FC(F)(Sc1cc(N=C=S)ccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene?
The InChIKey is REJBUGZLYSOXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl4F2NS2/c10-6-2-1-5(16-4-17)3-7(6)18-9(14,15)8(11,12)13/h1-3H.
What are the key properties of 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene?
1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene has a molecular weight of 369.07 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isothiocyanato-2-(2,2,2-trichloro-1,1-difluoroethyl)sulfanylbenzene is sourced from PubChem (CID 154131223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).