1-[methyl(sulfino)amino]hexadecane

C17H37NO2S — CID 57239401

IUPAC1-[methyl(sulfino)amino]hexadecane
SMILESCCCCCCCCCCCCCCCCN(C)S(=O)O
InChIInChI=1S/C17H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21(19)20/h3-17H2,1-2H3,(H,19,20)
InChIKeyRDBJRAAEZPTVSK-UHFFFAOYSA-N
MW319.56 g/mol
LogP5.54
Rot. Bonds16

About 1-[methyl(sulfino)amino]hexadecane

1-[methyl(sulfino)amino]hexadecane (PubChem CID 57239401) has the molecular formula C17H37NO2S and a molecular weight of 319.56 g/mol. Its IUPAC name is 1-[methyl(sulfino)amino]hexadecane.

Molecular Properties

Compound Name1-[methyl(sulfino)amino]hexadecane
PubChem CID57239401
Molecular FormulaC17H37NO2S
Molecular Weight319.56 g/mol
Exact Mass319.25
IUPAC Name1-[methyl(sulfino)amino]hexadecane
SMILESCCCCCCCCCCCCCCCCN(C)S(=O)O
InChIInChI=1S/C17H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21(19)20/h3-17H2,1-2H3,(H,19,20)
InChIKeyRDBJRAAEZPTVSK-UHFFFAOYSA-N
XLogP5.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[formyl(sulfino)amino]dodecane
CID 57293711
N,N-dimethylmethanamine;tridecane
CID 174432259
N-methyl-N-nonadecylhydroxylamine
CID 87390757
N,N-dimethyldodecan-1-amine;phosphane
CID 157284001
bis(N,N-dimethylmethanamine);undecane;dihydrobromide
CID 174667989
N,N-dimethylmethanamine;octanoic acid
CID 173098896
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N,N-dimethyloctan-1-amine
CID 161279104
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(sulfino)amino]hexadecane?
The IUPAC name of 1-[methyl(sulfino)amino]hexadecane (CID 57239401) is 1-[methyl(sulfino)amino]hexadecane.
What is the SMILES notation for 1-[methyl(sulfino)amino]hexadecane?
The canonical SMILES for 1-[methyl(sulfino)amino]hexadecane is CCCCCCCCCCCCCCCCN(C)S(=O)O.
What is the InChIKey of 1-[methyl(sulfino)amino]hexadecane?
The InChIKey is RDBJRAAEZPTVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21(19)20/h3-17H2,1-2H3,(H,19,20).
What are the key properties of 1-[methyl(sulfino)amino]hexadecane?
1-[methyl(sulfino)amino]hexadecane has a molecular weight of 319.56 g/mol, XLogP of 5.54, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(sulfino)amino]hexadecane is sourced from PubChem (CID 57239401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).