(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one

C11H10N2OS2 — CID 5471191

IUPAC(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
SMILESCSC1=NNC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C11H10N2OS2/c1-15-11-13-12-10(14)9(16-11)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)/b9-7+
InChIKeySPFNXJAAOPFWQQ-VQHVLOKHSA-N
MW250.35 g/mol
LogP2.52
Rot. Bonds1

About (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one

(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one (PubChem CID 5471191) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
PubChem CID5471191
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
SMILESCSC1=NNC(=O)/C(=C\c2ccccc2)S1
InChIInChI=1S/C11H10N2OS2/c1-15-11-13-12-10(14)9(16-11)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)/b9-7+
InChIKeySPFNXJAAOPFWQQ-VQHVLOKHSA-N
XLogP2.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one (CID 5471191) is (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one is CSC1=NNC(=O)/C(=C\c2ccccc2)S1.
What is the InChIKey of (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
The InChIKey is SPFNXJAAOPFWQQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-15-11-13-12-10(14)9(16-11)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)/b9-7+.
What are the key properties of (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one has a molecular weight of 250.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 5471191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).