2-amino-2-methyl-1-sulfosulfanyloctane

C9H21NO3S2 — CID 517721

IUPAC2-amino-2-methyl-1-sulfosulfanyloctane
SMILESCCCCCCC(C)(N)CSS(=O)(=O)O
InChIInChI=1S/C9H21NO3S2/c1-3-4-5-6-7-9(2,10)8-14-15(11,12)13/h3-8,10H2,1-2H3,(H,11,12,13)
InChIKeyOJYNSCSZMGARGK-UHFFFAOYSA-N
MW255.40 g/mol
LogP2.21
Rot. Bonds8

About 2-amino-2-methyl-1-sulfosulfanyloctane

2-amino-2-methyl-1-sulfosulfanyloctane (PubChem CID 517721) has the molecular formula C9H21NO3S2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 2-amino-2-methyl-1-sulfosulfanyloctane.

Molecular Properties

Compound Name2-amino-2-methyl-1-sulfosulfanyloctane
PubChem CID517721
Molecular FormulaC9H21NO3S2
Molecular Weight255.40 g/mol
Exact Mass255.10
IUPAC Name2-amino-2-methyl-1-sulfosulfanyloctane
SMILESCCCCCCC(C)(N)CSS(=O)(=O)O
InChIInChI=1S/C9H21NO3S2/c1-3-4-5-6-7-9(2,10)8-14-15(11,12)13/h3-8,10H2,1-2H3,(H,11,12,13)
InChIKeyOJYNSCSZMGARGK-UHFFFAOYSA-N
XLogP2.21
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methylhexadecan-1-ol
CID 87201246
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
2-amino-2-hexyldodecan-1-ol;2-amino-2-methyltetradecan-1-ol
CID 87201189
2-amino-2-methyl-6-pentylsulfanylhexan-1-ol
CID 107764656
1-sulfosulfanyldodecane
CID 10357698
(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
3-methyloctadecan-3-amine
CID 54058172
methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
2-methyloctane-1,2-diamine
CID 43519506
2-hydroxyundecane-2-sulfonic acid
CID 24797633
1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane
CID 121232507

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-sulfosulfanyloctane?
The IUPAC name of 2-amino-2-methyl-1-sulfosulfanyloctane (CID 517721) is 2-amino-2-methyl-1-sulfosulfanyloctane.
What is the SMILES notation for 2-amino-2-methyl-1-sulfosulfanyloctane?
The canonical SMILES for 2-amino-2-methyl-1-sulfosulfanyloctane is CCCCCCC(C)(N)CSS(=O)(=O)O.
What is the InChIKey of 2-amino-2-methyl-1-sulfosulfanyloctane?
The InChIKey is OJYNSCSZMGARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S2/c1-3-4-5-6-7-9(2,10)8-14-15(11,12)13/h3-8,10H2,1-2H3,(H,11,12,13).
What are the key properties of 2-amino-2-methyl-1-sulfosulfanyloctane?
2-amino-2-methyl-1-sulfosulfanyloctane has a molecular weight of 255.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-sulfosulfanyloctane is sourced from PubChem (CID 517721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).