1-isothiocyanato-4-methylsulfonylbenzene

C8H7NO2S2 — CID 15078206

IUPAC1-isothiocyanato-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3
InChIKeyVSEGGIPVCHEXNW-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.82
Rot. Bonds2

About 1-isothiocyanato-4-methylsulfonylbenzene

1-isothiocyanato-4-methylsulfonylbenzene (PubChem CID 15078206) has the molecular formula C8H7NO2S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-isothiocyanato-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-4-methylsulfonylbenzene
PubChem CID15078206
Molecular FormulaC8H7NO2S2
Molecular Weight213.28 g/mol
Exact Mass212.99
IUPAC Name1-isothiocyanato-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3
InChIKeyVSEGGIPVCHEXNW-UHFFFAOYSA-N
XLogP1.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfonylbenzene?
The IUPAC name of 1-isothiocyanato-4-methylsulfonylbenzene (CID 15078206) is 1-isothiocyanato-4-methylsulfonylbenzene.
What is the SMILES notation for 1-isothiocyanato-4-methylsulfonylbenzene?
The canonical SMILES for 1-isothiocyanato-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(N=C=S)cc1.
What is the InChIKey of 1-isothiocyanato-4-methylsulfonylbenzene?
The InChIKey is VSEGGIPVCHEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3.
What are the key properties of 1-isothiocyanato-4-methylsulfonylbenzene?
1-isothiocyanato-4-methylsulfonylbenzene has a molecular weight of 213.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-methylsulfonylbenzene is sourced from PubChem (CID 15078206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).