(NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide

C12H11NO2S — CID 10868197

IUPAC(NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)/N=C/c2ccco2)cc1
InChIInChI=1S/C12H11NO2S/c1-10-4-6-12(7-5-10)16(14)13-9-11-3-2-8-15-11/h2-9H,1H3/b13-9+/t16-/m0/s1
InChIKeyFNQBEXQHAHRRNP-WQMJKPAKSA-N
MW233.29 g/mol
LogP2.73
Rot. Bonds3

About (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide

(NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide (PubChem CID 10868197) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide
PubChem CID10868197
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name(NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)/N=C/c2ccco2)cc1
InChIInChI=1S/C12H11NO2S/c1-10-4-6-12(7-5-10)16(14)13-9-11-3-2-8-15-11/h2-9H,1H3/b13-9+/t16-/m0/s1
InChIKeyFNQBEXQHAHRRNP-WQMJKPAKSA-N
XLogP2.73
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide?
The IUPAC name of (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide (CID 10868197) is (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide.
What is the SMILES notation for (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide?
The canonical SMILES for (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide is Cc1ccc([S@](=O)/N=C/c2ccco2)cc1.
What is the InChIKey of (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide?
The InChIKey is FNQBEXQHAHRRNP-WQMJKPAKSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-10-4-6-12(7-5-10)16(14)13-9-11-3-2-8-15-11/h2-9H,1H3/b13-9+/t16-/m0/s1.
What are the key properties of (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide?
(NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide has a molecular weight of 233.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-(furan-2-ylmethylidene)-4-methylbenzenesulfinamide is sourced from PubChem (CID 10868197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).