3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine

C12H15NO2S2 — CID 117178065

IUPAC3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
SMILESCC(C)S(=O)(=O)Cc1csc2cc(N)ccc12
InChIInChI=1S/C12H15NO2S2/c1-8(2)17(14,15)7-9-6-16-12-5-10(13)3-4-11(9)12/h3-6,8H,7,13H2,1-2H3
InChIKeyBDFAAJPCJOFGFI-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.81
Rot. Bonds3

About 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine

3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine (PubChem CID 117178065) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine.

Molecular Properties

Compound Name3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
PubChem CID117178065
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
SMILESCC(C)S(=O)(=O)Cc1csc2cc(N)ccc12
InChIInChI=1S/C12H15NO2S2/c1-8(2)17(14,15)7-9-6-16-12-5-10(13)3-4-11(9)12/h3-6,8H,7,13H2,1-2H3
InChIKeyBDFAAJPCJOFGFI-UHFFFAOYSA-N
XLogP2.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
CID 117185600
3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178064
(6-amino-1-benzothiophen-3-yl)methanethiol
CID 117178186
3-(methylaminomethyl)-1-benzothiophen-6-amine
CID 117178025
3-[(dimethylamino)methyl]-1-benzothiophen-6-amine
CID 117178026
1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178398
1-propan-2-yl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178915
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
CID 105354677
5-fluoro-2-(propan-2-ylsulfonylmethyl)aniline
CID 64769392
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117177850

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
The IUPAC name of 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine (CID 117178065) is 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine.
What is the SMILES notation for 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
The canonical SMILES for 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine is CC(C)S(=O)(=O)Cc1csc2cc(N)ccc12.
What is the InChIKey of 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
The InChIKey is BDFAAJPCJOFGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-8(2)17(14,15)7-9-6-16-12-5-10(13)3-4-11(9)12/h3-6,8H,7,13H2,1-2H3.
What are the key properties of 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine has a molecular weight of 269.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine is sourced from PubChem (CID 117178065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).