[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine

C12H15NO2S2 — CID 117181414

IUPAC[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
SMILESCCS(=O)(=O)Cc1csc2c(CN)cccc12
InChIInChI=1S/C12H15NO2S2/c1-2-17(14,15)8-10-7-16-12-9(6-13)4-3-5-11(10)12/h3-5,7H,2,6,8,13H2,1H3
InChIKeyLQZUAKSGRPPDIA-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.29
Rot. Bonds4

About [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine

[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine (PubChem CID 117181414) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine.

Molecular Properties

Compound Name[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
PubChem CID117181414
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
SMILESCCS(=O)(=O)Cc1csc2c(CN)cccc12
InChIInChI=1S/C12H15NO2S2/c1-2-17(14,15)8-10-7-16-12-9(6-13)4-3-5-11(10)12/h3-5,7H,2,6,8,13H2,1H3
InChIKeyLQZUAKSGRPPDIA-UHFFFAOYSA-N
XLogP2.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine
CID 117181413
7-(aminomethyl)-1-benzothiophene-3-carboxylic acid
CID 84779591
(7-fluoro-1-benzothiophen-3-yl)methanamine
CID 83398009
(7-fluoro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155973410
(7-chloro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155978335
(7-nitro-1-benzothiophen-3-yl)methanamine
CID 119082910
3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178064
2-(3-propan-2-yl-1-benzothiophen-7-yl)ethanamine
CID 84685160
3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117181577
[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
CID 107120125
[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]methanamine
CID 64698409
[2-(methylsulfonylmethyl)phenyl]methanamine
CID 64697035

Frequently Asked Questions

What is the IUPAC name of [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine?
The IUPAC name of [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine (CID 117181414) is [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine.
What is the SMILES notation for [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine?
The canonical SMILES for [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine is CCS(=O)(=O)Cc1csc2c(CN)cccc12.
What is the InChIKey of [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine?
The InChIKey is LQZUAKSGRPPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-17(14,15)8-10-7-16-12-9(6-13)4-3-5-11(10)12/h3-5,7H,2,6,8,13H2,1H3.
What are the key properties of [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine?
[3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine has a molecular weight of 269.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylsulfonylmethyl)-1-benzothiophen-7-yl]methanamine is sourced from PubChem (CID 117181414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).