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

C14H17NOS2 — CID 2820042

IUPAC6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC(C)Sc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H17NOS2/c1-8(2)17-13-12-9(11(7-15)18-13)5-14(3,4)6-10(12)16/h8H,5-6H2,1-4H3
InChIKeyUKIYLWIXZLNDDN-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.28
Rot. Bonds2

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

6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile (PubChem CID 2820042) has the molecular formula C14H17NOS2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
PubChem CID2820042
Molecular FormulaC14H17NOS2
Molecular Weight279.43 g/mol
Exact Mass279.08
IUPAC Name6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
SMILESCC(C)Sc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H17NOS2/c1-8(2)17-13-12-9(11(7-15)18-13)5-14(3,4)6-10(12)16/h8H,5-6H2,1-4H3
InChIKeyUKIYLWIXZLNDDN-UHFFFAOYSA-N
XLogP4.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The IUPAC name of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile (CID 2820042) is 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The canonical SMILES for 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile is CC(C)Sc1sc(C#N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile?
The InChIKey is UKIYLWIXZLNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS2/c1-8(2)17-13-12-9(11(7-15)18-13)5-14(3,4)6-10(12)16/h8H,5-6H2,1-4H3.
What are the key properties of 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile?
6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile has a molecular weight of 279.43 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile is sourced from PubChem (CID 2820042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).