4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide

C9H6N2O3S2 — CID 22182815

IUPAC4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N=C=O)ccc1N=C=S
InChIInChI=1S/C9H6N2O3S2/c1-7-4-8(16(13,14)11-5-12)2-3-9(7)10-6-15/h2-4H,1H3
InChIKeySROYCOOWSBRXKR-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.75
Rot. Bonds3

About 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide

4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide (PubChem CID 22182815) has the molecular formula C9H6N2O3S2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide
PubChem CID22182815
Molecular FormulaC9H6N2O3S2
Molecular Weight254.29 g/mol
Exact Mass253.98
IUPAC Name4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N=C=O)ccc1N=C=S
InChIInChI=1S/C9H6N2O3S2/c1-7-4-8(16(13,14)11-5-12)2-3-9(7)10-6-15/h2-4H,1H3
InChIKeySROYCOOWSBRXKR-UHFFFAOYSA-N
XLogP1.75
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide (CID 22182815) is 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide is Cc1cc(S(=O)(=O)N=C=O)ccc1N=C=S.
What is the InChIKey of 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is SROYCOOWSBRXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S2/c1-7-4-8(16(13,14)11-5-12)2-3-9(7)10-6-15/h2-4H,1H3.
What are the key properties of 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide?
4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 254.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 22182815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).