O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine

C10H13NO4S — CID 117200257

IUPACO-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine
SMILESCOc1cccc2c1C(CON)CS2(=O)=O
InChIInChI=1S/C10H13NO4S/c1-14-8-3-2-4-9-10(8)7(5-15-11)6-16(9,12)13/h2-4,7H,5-6,11H2,1H3
InChIKeyUUSNQKYSSZYGRL-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.46
Rot. Bonds3

About O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine

O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine (PubChem CID 117200257) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine
PubChem CID117200257
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC NameO-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine
SMILESCOc1cccc2c1C(CON)CS2(=O)=O
InChIInChI=1S/C10H13NO4S/c1-14-8-3-2-4-9-10(8)7(5-15-11)6-16(9,12)13/h2-4,7H,5-6,11H2,1H3
InChIKeyUUSNQKYSSZYGRL-UHFFFAOYSA-N
XLogP0.46
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetaldehyde
CID 117200244
2-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117200240
1-(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
CID 117200245
O-[[1,1-dioxo-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]hydroxylamine
CID 117199259
3-(aminooxymethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-ol
CID 117202373
1-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-one
CID 117199722
1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117199741
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 117199715
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
CID 70007764
3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092149
5-(2-fluoro-6-methoxyphenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 113389375
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
CID 22091965

Frequently Asked Questions

What is the IUPAC name of O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine?
The IUPAC name of O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine (CID 117200257) is O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine is COc1cccc2c1C(CON)CS2(=O)=O.
What is the InChIKey of O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine?
The InChIKey is UUSNQKYSSZYGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-14-8-3-2-4-9-10(8)7(5-15-11)6-16(9,12)13/h2-4,7H,5-6,11H2,1H3.
What are the key properties of O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine?
O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine has a molecular weight of 243.28 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methyl]hydroxylamine is sourced from PubChem (CID 117200257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).