1-propan-2-yl-3-(sulfinatoamino)benzene

C9H12NO2S- — CID 154626762

IUPAC1-propan-2-yl-3-(sulfinatoamino)benzene
SMILESCC(C)c1cccc(NS(=O)[O-])c1
InChIInChI=1S/C9H13NO2S/c1-7(2)8-4-3-5-9(6-8)10-13(11)12/h3-7,10H,1-2H3,(H,11,12)/p-1
InChIKeyGEHHPPUOVMOSAR-UHFFFAOYSA-M
MW198.27 g/mol
LogP2.02
Rot. Bonds3

About 1-propan-2-yl-3-(sulfinatoamino)benzene

1-propan-2-yl-3-(sulfinatoamino)benzene (PubChem CID 154626762) has the molecular formula C9H12NO2S- and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-propan-2-yl-3-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-propan-2-yl-3-(sulfinatoamino)benzene
PubChem CID154626762
Molecular FormulaC9H12NO2S-
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name1-propan-2-yl-3-(sulfinatoamino)benzene
SMILESCC(C)c1cccc(NS(=O)[O-])c1
InChIInChI=1S/C9H13NO2S/c1-7(2)8-4-3-5-9(6-8)10-13(11)12/h3-7,10H,1-2H3,(H,11,12)/p-1
InChIKeyGEHHPPUOVMOSAR-UHFFFAOYSA-M
XLogP2.02
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-methyl-3-(3-propan-2-ylanilino)butanoate
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1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
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1-[2-[3-(hydroxymethyl)phenyl]-3-phenylpropyl]-3-(sulfinatoamino)benzene
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3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
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2-phenyl-2-(3-propan-2-ylanilino)acetic acid
CID 21063795
3-methyl-N-(3-propan-2-ylphenyl)butanamide
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2-(3-propan-2-ylanilino)ethanol
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N-(methylsulfanylmethyl)-3-propan-2-ylaniline
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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(sulfinatoamino)benzene?
The IUPAC name of 1-propan-2-yl-3-(sulfinatoamino)benzene (CID 154626762) is 1-propan-2-yl-3-(sulfinatoamino)benzene.
What is the SMILES notation for 1-propan-2-yl-3-(sulfinatoamino)benzene?
The canonical SMILES for 1-propan-2-yl-3-(sulfinatoamino)benzene is CC(C)c1cccc(NS(=O)[O-])c1.
What is the InChIKey of 1-propan-2-yl-3-(sulfinatoamino)benzene?
The InChIKey is GEHHPPUOVMOSAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S/c1-7(2)8-4-3-5-9(6-8)10-13(11)12/h3-7,10H,1-2H3,(H,11,12)/p-1.
What are the key properties of 1-propan-2-yl-3-(sulfinatoamino)benzene?
1-propan-2-yl-3-(sulfinatoamino)benzene has a molecular weight of 198.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(sulfinatoamino)benzene is sourced from PubChem (CID 154626762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).