(3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C12H15NO3S — CID 744322

IUPAC(3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C[C@@H](N2CCOCC2)c2ccccc21
InChIInChI=1S/C12H15NO3S/c14-17(15)9-11(13-5-7-16-8-6-13)10-3-1-2-4-12(10)17/h1-4,11H,5-9H2/t11-/m1/s1
InChIKeyGGAKYZFQZFWTLL-LLVKDONJSA-N
MW253.32 g/mol
LogP0.85
Rot. Bonds1

About (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide

(3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 744322) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID744322
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C[C@@H](N2CCOCC2)c2ccccc21
InChIInChI=1S/C12H15NO3S/c14-17(15)9-11(13-5-7-16-8-6-13)10-3-1-2-4-12(10)17/h1-4,11H,5-9H2/t11-/m1/s1
InChIKeyGGAKYZFQZFWTLL-LLVKDONJSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)piperazin-1-yl]acetic acid
CID 43638765
N-(3-morpholin-4-ylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522982
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148290
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
1-[4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)morpholin-2-yl]ethanamine
CID 115314920
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylpiperidine-2-carboxylic acid
CID 114426752
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-amine
CID 80713583
(4S)-5,6-dimethyl-4-morpholin-4-yl-3,4-dihydrooxathiine 2,2-dioxide
CID 92857204
(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
CID 59108983
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-1-methylpiperidin-4-amine
CID 43522991

Frequently Asked Questions

What is the IUPAC name of (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 744322) is (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)C[C@@H](N2CCOCC2)c2ccccc21.
What is the InChIKey of (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is GGAKYZFQZFWTLL-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-17(15)9-11(13-5-7-16-8-6-13)10-3-1-2-4-12(10)17/h1-4,11H,5-9H2/t11-/m1/s1.
What are the key properties of (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
(3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 253.32 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-morpholin-4-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).