1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene

C13H8ClNS2 — CID 165354573

IUPAC1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene
SMILESS=C=Nc1ccccc1Sc1ccccc1Cl
InChIInChI=1S/C13H8ClNS2/c14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15-9-16/h1-8H
InChIKeyYSAHXHDYRBILDG-UHFFFAOYSA-N
MW277.80 g/mol
LogP5.23
Rot. Bonds3

About 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene

1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene (PubChem CID 165354573) has the molecular formula C13H8ClNS2 and a molecular weight of 277.80 g/mol. Its IUPAC name is 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene
PubChem CID165354573
Molecular FormulaC13H8ClNS2
Molecular Weight277.80 g/mol
Exact Mass276.98
IUPAC Name1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene
SMILESS=C=Nc1ccccc1Sc1ccccc1Cl
InChIInChI=1S/C13H8ClNS2/c14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15-9-16/h1-8H
InChIKeyYSAHXHDYRBILDG-UHFFFAOYSA-N
XLogP5.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.80
LogP ≤ 55.23
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-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene?
The IUPAC name of 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene (CID 165354573) is 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene is S=C=Nc1ccccc1Sc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene?
The InChIKey is YSAHXHDYRBILDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS2/c14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)15-9-16/h1-8H.
What are the key properties of 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene?
1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene has a molecular weight of 277.80 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-isothiocyanatophenyl)sulfanylbenzene is sourced from PubChem (CID 165354573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).