1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

About 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone

1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (PubChem CID 130240264) has the molecular formula C20H25NOS2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name	1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
PubChem CID	130240264
Molecular Formula	C20H25NOS2
Molecular Weight	359.56 g/mol
Exact Mass	359.14
IUPAC Name	1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
SMILES	CC(=O)c1c(-c2ccccc2CN(C)S)sc2c1CC(C)(C)CC2
InChI	InChI=1S/C20H25NOS2/c1-13(22)18-16-11-20(2,3)10-9-17(16)24-19(18)15-8-6-5-7-14(15)12-21(4)23/h5-8,23H,9-12H2,1-4H3
InChIKey	RKRQHUUKLIQWOW-UHFFFAOYSA-N
XLogP	5.41
TPSA	20.31 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?

The IUPAC name of 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone (CID 130240264) is 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone.

What is the SMILES notation for 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?

The canonical SMILES for 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is CC(=O)c1c(-c2ccccc2CN(C)S)sc2c1CC(C)(C)CC2.

What is the InChIKey of 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?

The InChIKey is RKRQHUUKLIQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS2/c1-13(22)18-16-11-20(2,3)10-9-17(16)24-19(18)15-8-6-5-7-14(15)12-21(4)23/h5-8,23H,9-12H2,1-4H3.

What are the key properties of 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone?

1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone has a molecular weight of 359.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 130240264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).