(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one

C12H15NOS2 — CID 2820244

IUPAC(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one
SMILESCSc1scc2c1C(=O)/C(=C/N(C)C)CC2
InChIInChI=1S/C12H15NOS2/c1-13(2)6-8-4-5-9-7-16-12(15-3)10(9)11(8)14/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeySBORPYWLRSWZTD-SOFGYWHQSA-N
MW253.39 g/mol
LogP3.04
Rot. Bonds2

About (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one

(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820244) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one
PubChem CID2820244
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one
SMILESCSc1scc2c1C(=O)/C(=C/N(C)C)CC2
InChIInChI=1S/C12H15NOS2/c1-13(2)6-8-4-5-9-7-16-12(15-3)10(9)11(8)14/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeySBORPYWLRSWZTD-SOFGYWHQSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
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 (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one (CID 2820244) is (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one is CSc1scc2c1C(=O)/C(=C/N(C)C)CC2.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one?
The InChIKey is SBORPYWLRSWZTD-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-13(2)6-8-4-5-9-7-16-12(15-3)10(9)11(8)14/h6-7H,4-5H2,1-3H3/b8-6+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one?
(5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one has a molecular weight of 253.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)-3-methylsulfanyl-6,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).