2-methyl-3-(sulfinatoamino)hexane

C7H16NO2S- — CID 57467024

IUPAC2-methyl-3-(sulfinatoamino)hexane
SMILESCCCC(NS(=O)[O-])C(C)C
InChIInChI=1S/C7H17NO2S/c1-4-5-7(6(2)3)8-11(9)10/h6-8H,4-5H2,1-3H3,(H,9,10)/p-1
InChIKeyXEECFTGUWZXGCX-UHFFFAOYSA-M
MW178.28 g/mol
LogP1.19
Rot. Bonds5

About 2-methyl-3-(sulfinatoamino)hexane

2-methyl-3-(sulfinatoamino)hexane (PubChem CID 57467024) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-methyl-3-(sulfinatoamino)hexane.

Molecular Properties

Compound Name2-methyl-3-(sulfinatoamino)hexane
PubChem CID57467024
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name2-methyl-3-(sulfinatoamino)hexane
SMILESCCCC(NS(=O)[O-])C(C)C
InChIInChI=1S/C7H17NO2S/c1-4-5-7(6(2)3)8-11(9)10/h6-8H,4-5H2,1-3H3,(H,9,10)/p-1
InChIKeyXEECFTGUWZXGCX-UHFFFAOYSA-M
XLogP1.19
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.19
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

4-Methylpentan-2-ylsulfamic acid
CID 20542131
4-methyl-N-(propan-2-ylsulfamoyl)pentan-1-amine
CID 22966185
4-Methyl-1-(sulfinatoamino)pentane
CID 23083346
2-Methyl-3-(sulfinatoamino)pentane
CID 56986411
2-Methyl-1-(sulfinatoamino)pentane
CID 57093103
2-Methyl-4-(sulfinatoamino)pentane
CID 57191281
3-Methyl-2-(sulfinatoamino)pentane
CID 57324632
1-(Sulfinatoamino)ethylcyclopropane
CID 57419754
4-Methyl-3-(sulfinatoamino)heptane
CID 57421727
2-Methyl-6-(sulfinatoamino)heptane
CID 57421729
2,6-Dimethyl-4-(sulfinatoamino)heptane
CID 57421737
4-(Sulfinatoamino)heptane
CID 57467022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(sulfinatoamino)hexane?
The IUPAC name of 2-methyl-3-(sulfinatoamino)hexane (CID 57467024) is 2-methyl-3-(sulfinatoamino)hexane.
What is the SMILES notation for 2-methyl-3-(sulfinatoamino)hexane?
The canonical SMILES for 2-methyl-3-(sulfinatoamino)hexane is CCCC(NS(=O)[O-])C(C)C.
What is the InChIKey of 2-methyl-3-(sulfinatoamino)hexane?
The InChIKey is XEECFTGUWZXGCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-4-5-7(6(2)3)8-11(9)10/h6-8H,4-5H2,1-3H3,(H,9,10)/p-1.
What are the key properties of 2-methyl-3-(sulfinatoamino)hexane?
2-methyl-3-(sulfinatoamino)hexane has a molecular weight of 178.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(sulfinatoamino)hexane is sourced from PubChem (CID 57467024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).