(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine

C10H13NO2S — CID 96776910

IUPAC(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine
SMILESC[C@@H](N)c1cccc2c1CCS2(=O)=O
InChIInChI=1S/C10H13NO2S/c1-7(11)8-3-2-4-10-9(8)5-6-14(10,12)13/h2-4,7H,5-6,11H2,1H3/t7-/m1/s1
InChIKeyPUCCEOQMJUHJSJ-SSDOTTSWSA-N
MW211.29 g/mol
LogP1.04
Rot. Bonds1

About (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine

(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 96776910) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine
PubChem CID96776910
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine
SMILESC[C@@H](N)c1cccc2c1CCS2(=O)=O
InChIInChI=1S/C10H13NO2S/c1-7(11)8-3-2-4-10-9(8)5-6-14(10,12)13/h2-4,7H,5-6,11H2,1H3/t7-/m1/s1
InChIKeyPUCCEOQMJUHJSJ-SSDOTTSWSA-N
XLogP1.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-1-ol
CID 117325661
1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)ethanamine
CID 84771640
(1R)-1-(7,8-dihydronaphthalen-1-yl)ethanamine;hydrochloride
CID 169449547
1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
CID 90931933
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117353193
4-(1-aminoethyl)-2,3-dihydroisoindol-1-one
CID 84717756
4-(2-oxo-1,3-dihydro-2-benzothiophen-4-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 147988678
1-[2-(1,1-dioxothiazinan-2-yl)phenyl]ethanamine
CID 116814541
1-(2,3-dichlorophenyl)ethanamine chloride
CID 51371192
1-(5-fluoro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-2-amine
CID 84637041
(1R)-1-[2-chloro-3-(difluoromethyl)phenyl]ethanamine
CID 155687240
(1R)-1-(3-bromo-2-chlorophenyl)ethanamine
CID 121347621

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine (CID 96776910) is (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine is C[C@@H](N)c1cccc2c1CCS2(=O)=O.
What is the InChIKey of (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is PUCCEOQMJUHJSJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(11)8-3-2-4-10-9(8)5-6-14(10,12)13/h2-4,7H,5-6,11H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine?
(1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 211.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 96776910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).