1-isothiocyanato-2-phenylsulfanylbenzene

C13H9NS2 — CID 22041265

IUPAC1-isothiocyanato-2-phenylsulfanylbenzene
SMILESS=C=Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C13H9NS2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
InChIKeyLNIPHWGHHXXSOX-UHFFFAOYSA-N
MW243.36 g/mol
LogP4.57
Rot. Bonds3

About 1-isothiocyanato-2-phenylsulfanylbenzene

1-isothiocyanato-2-phenylsulfanylbenzene (PubChem CID 22041265) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 1-isothiocyanato-2-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-2-phenylsulfanylbenzene
PubChem CID22041265
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name1-isothiocyanato-2-phenylsulfanylbenzene
SMILESS=C=Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C13H9NS2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
InChIKeyLNIPHWGHHXXSOX-UHFFFAOYSA-N
XLogP4.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 54.57
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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Related Compounds

1,2-Bis(2-aminophenylthio)ethane
CID 92343
2-(Phenylthio)aniline
CID 365393
4-(Phenylthio)aniline
CID 96081
Benzenamine, 2,2'-(methylenebis(thio))bis-
CID 93685
1-(4-Phenylsulfanylphenyl)guanidine
CID 3012613
Aniline, 2,2'-(2-butenylenedithio)di-, (E)-
CID 5713752
1,1'-Sulfonylbis[4-isothiocyanatobenzene]
CID 284732
3-(Methylthio)phenyl isothiocyanate
CID 142841
4-(Methylthio)phenyl isothiocyanate
CID 519185
2,2'-Diaminodiphenylsulfide
CID 612177
2,4'-Diisocyanatodiphenyl sulfide
CID 62273
2-Aminophenyl phenyl sulfoxide
CID 365386

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-phenylsulfanylbenzene?
The IUPAC name of 1-isothiocyanato-2-phenylsulfanylbenzene (CID 22041265) is 1-isothiocyanato-2-phenylsulfanylbenzene.
What is the SMILES notation for 1-isothiocyanato-2-phenylsulfanylbenzene?
The canonical SMILES for 1-isothiocyanato-2-phenylsulfanylbenzene is S=C=Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 1-isothiocyanato-2-phenylsulfanylbenzene?
The InChIKey is LNIPHWGHHXXSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-isothiocyanato-2-phenylsulfanylbenzene?
1-isothiocyanato-2-phenylsulfanylbenzene has a molecular weight of 243.36 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-phenylsulfanylbenzene is sourced from PubChem (CID 22041265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).