3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine

C11H13NO2S2 — CID 117178064

IUPAC3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
SMILESCCS(=O)(=O)Cc1csc2cc(N)ccc12
InChIInChI=1S/C11H13NO2S2/c1-2-16(13,14)7-8-6-15-11-5-9(12)3-4-10(8)11/h3-6H,2,7,12H2,1H3
InChIKeyNVXKWVVMFHPWMQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.42
Rot. Bonds3

About 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine

3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine (PubChem CID 117178064) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
PubChem CID117178064
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
SMILESCCS(=O)(=O)Cc1csc2cc(N)ccc12
InChIInChI=1S/C11H13NO2S2/c1-2-16(13,14)7-8-6-15-11-5-9(12)3-4-10(8)11/h3-6H,2,7,12H2,1H3
InChIKeyNVXKWVVMFHPWMQ-UHFFFAOYSA-N
XLogP2.42
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.42
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

3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178065
(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
6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
CID 117185600
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117181414
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
3-(pyridin-3-yloxymethyl)-1-benzothiophen-6-amine
CID 117178142
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
CID 81185854
1-(6-amino-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 67083384

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine?
The IUPAC name of 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine (CID 117178064) is 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine.
What is the SMILES notation for 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine?
The canonical SMILES for 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine is CCS(=O)(=O)Cc1csc2cc(N)ccc12.
What is the InChIKey of 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine?
The InChIKey is NVXKWVVMFHPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-16(13,14)7-8-6-15-11-5-9(12)3-4-10(8)11/h3-6H,2,7,12H2,1H3.
What are the key properties of 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine?
3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine has a molecular weight of 255.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine is sourced from PubChem (CID 117178064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).