2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene

C19H21NO2S2 — CID 19789672

IUPAC2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene
SMILESCc1ccc(-c2c(N(S(=O)O)C(C)(C)C)sc3ccccc23)cc1
InChIInChI=1S/C19H21NO2S2/c1-13-9-11-14(12-10-13)17-15-7-5-6-8-16(15)23-18(17)20(24(21)22)19(2,3)4/h5-12H,1-4H3,(H,21,22)
InChIKeyKKAOAVHJOPVDPY-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.62
Rot. Bonds3

About 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene

2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene (PubChem CID 19789672) has the molecular formula C19H21NO2S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene
PubChem CID19789672
Molecular FormulaC19H21NO2S2
Molecular Weight359.52 g/mol
Exact Mass359.10
IUPAC Name2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene
SMILESCc1ccc(-c2c(N(S(=O)O)C(C)(C)C)sc3ccccc23)cc1
InChIInChI=1S/C19H21NO2S2/c1-13-9-11-14(12-10-13)17-15-7-5-6-8-16(15)23-18(17)20(24(21)22)19(2,3)4/h5-12H,1-4H3,(H,21,22)
InChIKeyKKAOAVHJOPVDPY-UHFFFAOYSA-N
XLogP5.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
CID 166447525
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
5-methyl-2-(3-methyl-1-benzothiophen-2-yl)-3-(4-methylphenyl)-1H-indole
CID 176907994
5-(4-methylphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299196
N-(3-methyl-1-benzothiophen-2-yl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanesulfonamide
CID 66907367
ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
CID 45113805
2,2,2-trifluoro-1-(3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576562
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene?
The IUPAC name of 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene (CID 19789672) is 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene.
What is the SMILES notation for 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene?
The canonical SMILES for 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene is Cc1ccc(-c2c(N(S(=O)O)C(C)(C)C)sc3ccccc23)cc1.
What is the InChIKey of 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene?
The InChIKey is KKAOAVHJOPVDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S2/c1-13-9-11-14(12-10-13)17-15-7-5-6-8-16(15)23-18(17)20(24(21)22)19(2,3)4/h5-12H,1-4H3,(H,21,22).
What are the key properties of 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene?
2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene has a molecular weight of 359.52 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(sulfino)amino]-3-(4-methylphenyl)-1-benzothiophene is sourced from PubChem (CID 19789672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).