1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane

C15H31NO5S2 — CID 121232507

IUPAC1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane
SMILESCCCCCCCCCCCCC(CO)(SS(=O)(=O)O)C(N)=O
InChIInChI=1S/C15H31NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-17,14(16)18)22-23(19,20)21/h17H,2-13H2,1H3,(H2,16,18)(H,19,20,21)
InChIKeyLHOOZRSRVHEXEK-UHFFFAOYSA-N
MW369.55 g/mol
LogP3.05
Rot. Bonds15

About 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane

1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane (PubChem CID 121232507) has the molecular formula C15H31NO5S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane.

Molecular Properties

Compound Name1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane
PubChem CID121232507
Molecular FormulaC15H31NO5S2
Molecular Weight369.55 g/mol
Exact Mass369.16
IUPAC Name1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane
SMILESCCCCCCCCCCCCC(CO)(SS(=O)(=O)O)C(N)=O
InChIInChI=1S/C15H31NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-17,14(16)18)22-23(19,20)21/h17H,2-13H2,1H3,(H2,16,18)(H,19,20,21)
InChIKeyLHOOZRSRVHEXEK-UHFFFAOYSA-N
XLogP3.05
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 87546710
2-amino-2-methyl-1-sulfosulfanyloctane
CID 517721
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
CID 173334648
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
2-ethyl-2-pentylheptanamide
CID 87709137
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
CID 151900782
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane?
The IUPAC name of 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane (CID 121232507) is 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane.
What is the SMILES notation for 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane?
The canonical SMILES for 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane is CCCCCCCCCCCCC(CO)(SS(=O)(=O)O)C(N)=O.
What is the InChIKey of 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane?
The InChIKey is LHOOZRSRVHEXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-17,14(16)18)22-23(19,20)21/h17H,2-13H2,1H3,(H2,16,18)(H,19,20,21).
What are the key properties of 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane?
1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane has a molecular weight of 369.55 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(hydroxymethyl)-1-oxo-2-sulfosulfanyltetradecane is sourced from PubChem (CID 121232507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).