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

C21H23F3OS2 — CID 130239967

IUPAC1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccc(C(F)(F)F)cc2CCS)sc2c1CC(C)(C)CC2
InChIInChI=1S/C21H23F3OS2/c1-12(25)18-16-11-20(2,3)8-6-17(16)27-19(18)15-5-4-14(21(22,23)24)10-13(15)7-9-26/h4-5,10,25-26H,1,6-9,11H2,2-3H3
InChIKeyHEQYPCFWPBSSHO-UHFFFAOYSA-N
MW412.54 g/mol
LogP6.95
Rot. Bonds4

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

1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (PubChem CID 130239967) has the molecular formula C21H23F3OS2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.

Molecular Properties

Compound Name1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
PubChem CID130239967
Molecular FormulaC21H23F3OS2
Molecular Weight412.54 g/mol
Exact Mass412.11
IUPAC Name1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
SMILESC=C(O)c1c(-c2ccc(C(F)(F)F)cc2CCS)sc2c1CC(C)(C)CC2
InChIInChI=1S/C21H23F3OS2/c1-12(25)18-16-11-20(2,3)8-6-17(16)27-19(18)15-5-4-14(21(22,23)24)10-13(15)7-9-26/h4-5,10,25-26H,1,6-9,11H2,2-3H3
InChIKeyHEQYPCFWPBSSHO-UHFFFAOYSA-N
XLogP6.95
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403821
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
5,5-dimethyl-2-[2-[(sulfanylamino)methyl]-4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031848
2-[2-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399307
5,5-dimethyl-2-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399222
2-[4-cyano-2-[(sulfanylamino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031763
2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399341
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[4-(9H-fluoren-2-yl)-2-propylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 159962623
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The IUPAC name of 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol (CID 130239967) is 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol.
What is the SMILES notation for 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The canonical SMILES for 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is C=C(O)c1c(-c2ccc(C(F)(F)F)cc2CCS)sc2c1CC(C)(C)CC2.
What is the InChIKey of 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
The InChIKey is HEQYPCFWPBSSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3OS2/c1-12(25)18-16-11-20(2,3)8-6-17(16)27-19(18)15-5-4-14(21(22,23)24)10-13(15)7-9-26/h4-5,10,25-26H,1,6-9,11H2,2-3H3.
What are the key properties of 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol?
1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol has a molecular weight of 412.54 g/mol, XLogP of 6.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-2-[2-(2-sulfanylethyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol is sourced from PubChem (CID 130239967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).