3-methyl-1-(sulfinatoamino)pentane

C6H14NO2S- — CID 57164532

IUPAC3-methyl-1-(sulfinatoamino)pentane
SMILESCCC(C)CCNS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-3-6(2)4-5-7-10(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyBMGCAAOPQHGZAH-UHFFFAOYSA-M
MW164.25 g/mol
LogP0.81
Rot. Bonds5

About 3-methyl-1-(sulfinatoamino)pentane

3-methyl-1-(sulfinatoamino)pentane (PubChem CID 57164532) has the molecular formula C6H14NO2S- and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-methyl-1-(sulfinatoamino)pentane.

Molecular Properties

Compound Name3-methyl-1-(sulfinatoamino)pentane
PubChem CID57164532
Molecular FormulaC6H14NO2S-
Molecular Weight164.25 g/mol
Exact Mass164.08
IUPAC Name3-methyl-1-(sulfinatoamino)pentane
SMILESCCC(C)CCNS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-3-6(2)4-5-7-10(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyBMGCAAOPQHGZAH-UHFFFAOYSA-M
XLogP0.81
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.81
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

2-methyl-1-(sulfinatoamino)pentane
CID 57093103
6-methyl-1-(sulfinatoamino)heptane
CID 22376959
1-(5-methylheptylamino)ethanesulfinate
CID 22721339
2-(sulfinatoamino)butane
CID 22272905
2-[propan-2-yl-[2-(sulfinatoamino)ethyl]amino]propane
CID 57206058
N,3-dimethylpentan-1-amine;ethane
CID 142089517
(2S)-2-amino-1-hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 174440581
(sulfinatoamino)methylsulfonylethane
CID 91198760
2-methyl-4-(methylamino)butane-1-sulfinate
CID 122485218
(3-methylpentylamino)methanethiol
CID 155346483
2-[propan-2-yl-[(sulfinatoamino)methyl]amino]propane
CID 57302557
2-(3-methylpentoxy)-2-oxoethanesulfinate
CID 91116075

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(sulfinatoamino)pentane?
The IUPAC name of 3-methyl-1-(sulfinatoamino)pentane (CID 57164532) is 3-methyl-1-(sulfinatoamino)pentane.
What is the SMILES notation for 3-methyl-1-(sulfinatoamino)pentane?
The canonical SMILES for 3-methyl-1-(sulfinatoamino)pentane is CCC(C)CCNS(=O)[O-].
What is the InChIKey of 3-methyl-1-(sulfinatoamino)pentane?
The InChIKey is BMGCAAOPQHGZAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO2S/c1-3-6(2)4-5-7-10(8)9/h6-7H,3-5H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 3-methyl-1-(sulfinatoamino)pentane?
3-methyl-1-(sulfinatoamino)pentane has a molecular weight of 164.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(sulfinatoamino)pentane is sourced from PubChem (CID 57164532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).