3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

C13H15NOS2 — CID 2778826

IUPAC3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCCSc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H15NOS2/c1-4-16-12-11-8(10(7-14)17-12)5-13(2,3)6-9(11)15/h4-6H2,1-3H3
InChIKeyMBSBTZDYHQSAAV-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.89
Rot. Bonds2

About 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile

3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2778826) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2778826
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCCSc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H15NOS2/c1-4-16-12-11-8(10(7-14)17-12)5-13(2,3)6-9(11)15/h4-6H2,1-3H3
InChIKeyMBSBTZDYHQSAAV-UHFFFAOYSA-N
XLogP3.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2778826) is 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is CCSc1sc(C#N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is MBSBTZDYHQSAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-4-16-12-11-8(10(7-14)17-12)5-13(2,3)6-9(11)15/h4-6H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile?
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 265.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2778826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).