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

C20H25NOS2 — CID 130239704

IUPAC1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccc(C)cc2CNS)sc2c1CC(C)(C)CC2
InChIInChI=1S/C20H25NOS2/c1-12-5-6-15(14(9-12)11-21-23)19-18(13(2)22)16-10-20(3,4)8-7-17(16)24-19/h5-6,9,21-23H,2,7-8,10-11H2,1,3-4H3
InChIKeyZTCQAZWWVIDZQL-UHFFFAOYSA-N
MW359.56 g/mol
LogP5.70
Rot. Bonds4

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

1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (PubChem CID 130239704) has the molecular formula C20H25NOS2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.

Molecular Properties

Compound Name1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
PubChem CID130239704
Molecular FormulaC20H25NOS2
Molecular Weight359.56 g/mol
Exact Mass359.14
IUPAC Name1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccc(C)cc2CNS)sc2c1CC(C)(C)CC2
InChIInChI=1S/C20H25NOS2/c1-12-5-6-15(14(9-12)11-21-23)19-18(13(2)22)16-10-20(3,4)8-7-17(16)24-19/h5-6,9,21-23H,2,7-8,10-11H2,1,3-4H3
InChIKeyZTCQAZWWVIDZQL-UHFFFAOYSA-N
XLogP5.70
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol with MolForge

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Related Compounds

2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239967
1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240773
1-[2-[4-(azetidin-1-yl)-2-[[methyl(sulfanyl)amino]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240361
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
5,5-dimethyl-2-[2-[[methyl(sulfanyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031409
1-[5,5-dimethyl-2-[1-(sulfanylamino)ethenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239519
N-[[7-[5,5-dimethyl-3-(2-methylprop-2-enyl)-6,7-dihydro-4H-1-benzothiophen-2-yl]-3,4-dihydro-2H-chromen-6-yl]methyl]thiohydroxylamine
CID 130240416
2-[2-fluoro-4-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403353

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The IUPAC name of 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (CID 130239704) is 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.
What is the SMILES notation for 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The canonical SMILES for 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is C=C(O)c1c(-c2ccc(C)cc2CNS)sc2c1CC(C)(C)CC2.
What is the InChIKey of 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The InChIKey is ZTCQAZWWVIDZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS2/c1-12-5-6-15(14(9-12)11-21-23)19-18(13(2)22)16-10-20(3,4)8-7-17(16)24-19/h5-6,9,21-23H,2,7-8,10-11H2,1,3-4H3.
What are the key properties of 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol has a molecular weight of 359.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is sourced from PubChem (CID 130239704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).