1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene

C10H13NO4S — CID 22020329

IUPAC1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
SMILESCOc1ccc(CC(C)=O)cc1NS(=O)O
InChIInChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-10(15-2)9(6-8)11-16(13)14/h3-4,6,11H,5H2,1-2H3,(H,13,14)
InChIKeyQXDPRGJDCKWLEQ-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.38
Rot. Bonds5

About 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene

1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene (PubChem CID 22020329) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
PubChem CID22020329
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
SMILESCOc1ccc(CC(C)=O)cc1NS(=O)O
InChIInChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-10(15-2)9(6-8)11-16(13)14/h3-4,6,11H,5H2,1-2H3,(H,13,14)
InChIKeyQXDPRGJDCKWLEQ-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[[4-methoxy-3-(sulfinoamino)phenyl]methyl]-2-oxo-1,3-thiazolidine
CID 71053977
2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
CID 13106258
N-[2-ethoxy-5-(2-oxopropyl)phenyl]acetamide
CID 96673990
1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
CID 58452209
1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
CID 57102976
1-[2-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 83883722
1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one
CID 19772543
2-methoxy-4-(2-oxopropyl)benzenesulfonamide
CID 163498161
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
N-(5-acetamido-2-methoxyphenyl)-2-(4-methylphenyl)acetamide
CID 17432370
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene?
The IUPAC name of 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene (CID 22020329) is 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene.
What is the SMILES notation for 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene?
The canonical SMILES for 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene is COc1ccc(CC(C)=O)cc1NS(=O)O.
What is the InChIKey of 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene?
The InChIKey is QXDPRGJDCKWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-10(15-2)9(6-8)11-16(13)14/h3-4,6,11H,5H2,1-2H3,(H,13,14).
What are the key properties of 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene?
1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene has a molecular weight of 243.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene is sourced from PubChem (CID 22020329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).