1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine

C12H15NO2S2 — CID 117183075

IUPAC1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine
SMILESCC(C)SCC1=Cc2cccc(N)c2S1(=O)=O
InChIInChI=1S/C12H15NO2S2/c1-8(2)16-7-10-6-9-4-3-5-11(13)12(9)17(10,14)15/h3-6,8H,7,13H2,1-2H3
InChIKeyYYMXKLORUQVSQT-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.54
Rot. Bonds3

About 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine

1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine (PubChem CID 117183075) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine.

Molecular Properties

Compound Name1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine
PubChem CID117183075
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine
SMILESCC(C)SCC1=Cc2cccc(N)c2S1(=O)=O
InChIInChI=1S/C12H15NO2S2/c1-8(2)16-7-10-6-9-4-3-5-11(13)12(9)17(10,14)15/h3-6,8H,7,13H2,1-2H3
InChIKeyYYMXKLORUQVSQT-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172637
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
CID 117172634
2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide
CID 117186399
3-(propan-2-ylsulfanylmethyl)-1H-indol-7-amine
CID 117182017
2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172912
7-chloro-2-(ethoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117183095
1,1-dioxo-2H-thiochromen-8-amine
CID 57136050
3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117196783
2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748659
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1,3-thiazol-4-amine
CID 117186995
7-amino-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 117003872
7-amino-2-(2-methylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117003876

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine?
The IUPAC name of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine (CID 117183075) is 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine.
What is the SMILES notation for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine?
The canonical SMILES for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine is CC(C)SCC1=Cc2cccc(N)c2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine?
The InChIKey is YYMXKLORUQVSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-8(2)16-7-10-6-9-4-3-5-11(13)12(9)17(10,14)15/h3-6,8H,7,13H2,1-2H3.
What are the key properties of 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine?
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine has a molecular weight of 269.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 117183075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).