1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene

C11H16NO2S- — CID 174607165

IUPAC1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(N(C)S(=O)[O-])c1
InChIInChI=1S/C11H17NO2S/c1-8(2)10-5-9(3)6-11(7-10)12(4)15(13)14/h5-8H,1-4H3,(H,13,14)/p-1
InChIKeyHRQQCBMTFDGCDF-UHFFFAOYSA-M
MW226.32 g/mol
LogP2.35
Rot. Bonds3

About 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene

1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene (PubChem CID 174607165) has the molecular formula C11H16NO2S- and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene
PubChem CID174607165
Molecular FormulaC11H16NO2S-
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(N(C)S(=O)[O-])c1
InChIInChI=1S/C11H17NO2S/c1-8(2)10-5-9(3)6-11(7-10)12(4)15(13)14/h5-8H,1-4H3,(H,13,14)/p-1
InChIKeyHRQQCBMTFDGCDF-UHFFFAOYSA-M
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene?
The IUPAC name of 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene (CID 174607165) is 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene.
What is the SMILES notation for 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene?
The canonical SMILES for 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene is Cc1cc(C(C)C)cc(N(C)S(=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene?
The InChIKey is HRQQCBMTFDGCDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO2S/c1-8(2)10-5-9(3)6-11(7-10)12(4)15(13)14/h5-8H,1-4H3,(H,13,14)/p-1.
What are the key properties of 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene?
1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene has a molecular weight of 226.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene is sourced from PubChem (CID 174607165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).