1-isothiocyanato-4-methylsulfanylbenzene

C8H7NS2 — CID 519185

IUPAC1-isothiocyanato-4-methylsulfanylbenzene
SMILESCSc1ccc(N=C=S)cc1
InChIInChI=1S/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKeyCEBAJHCAFXYWNT-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.14
Rot. Bonds2

About 1-isothiocyanato-4-methylsulfanylbenzene

1-isothiocyanato-4-methylsulfanylbenzene (PubChem CID 519185) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-isothiocyanato-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-4-methylsulfanylbenzene
PubChem CID519185
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name1-isothiocyanato-4-methylsulfanylbenzene
SMILESCSc1ccc(N=C=S)cc1
InChIInChI=1S/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKeyCEBAJHCAFXYWNT-UHFFFAOYSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.14
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-isothiocyanato-4-methylsulfanylbenzene?
The IUPAC name of 1-isothiocyanato-4-methylsulfanylbenzene (CID 519185) is 1-isothiocyanato-4-methylsulfanylbenzene.
What is the SMILES notation for 1-isothiocyanato-4-methylsulfanylbenzene?
The canonical SMILES for 1-isothiocyanato-4-methylsulfanylbenzene is CSc1ccc(N=C=S)cc1.
What is the InChIKey of 1-isothiocyanato-4-methylsulfanylbenzene?
The InChIKey is CEBAJHCAFXYWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3.
What are the key properties of 1-isothiocyanato-4-methylsulfanylbenzene?
1-isothiocyanato-4-methylsulfanylbenzene has a molecular weight of 181.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methylsulfanylbenzene is sourced from PubChem (CID 519185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).