3-methyl-1-(sulfinatoamino)hexane

C7H16NO2S- — CID 91021820

IUPAC3-methyl-1-(sulfinatoamino)hexane
SMILESCCCC(C)CCNS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-3-4-7(2)5-6-8-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyXPARQWODXWXLSI-UHFFFAOYSA-M
MW178.28 g/mol
LogP1.20
Rot. Bonds6

About 3-methyl-1-(sulfinatoamino)hexane

3-methyl-1-(sulfinatoamino)hexane (PubChem CID 91021820) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-methyl-1-(sulfinatoamino)hexane.

Molecular Properties

Compound Name3-methyl-1-(sulfinatoamino)hexane
PubChem CID91021820
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name3-methyl-1-(sulfinatoamino)hexane
SMILESCCCC(C)CCNS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-3-4-7(2)5-6-8-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyXPARQWODXWXLSI-UHFFFAOYSA-M
XLogP1.20
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 3-methyl-1-(sulfinatoamino)hexane?
The IUPAC name of 3-methyl-1-(sulfinatoamino)hexane (CID 91021820) is 3-methyl-1-(sulfinatoamino)hexane.
What is the SMILES notation for 3-methyl-1-(sulfinatoamino)hexane?
The canonical SMILES for 3-methyl-1-(sulfinatoamino)hexane is CCCC(C)CCNS(=O)[O-].
What is the InChIKey of 3-methyl-1-(sulfinatoamino)hexane?
The InChIKey is XPARQWODXWXLSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-3-4-7(2)5-6-8-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 3-methyl-1-(sulfinatoamino)hexane?
3-methyl-1-(sulfinatoamino)hexane has a molecular weight of 178.28 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(sulfinatoamino)hexane is sourced from PubChem (CID 91021820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).