1-methylsulfonyldodecan-3-amine

C13H29NO2S — CID 115848423

IUPAC1-methylsulfonyldodecan-3-amine
SMILESCCCCCCCCCC(N)CCS(C)(=O)=O
InChIInChI=1S/C13H29NO2S/c1-3-4-5-6-7-8-9-10-13(14)11-12-17(2,15)16/h13H,3-12,14H2,1-2H3
InChIKeySYNQAFXJXIAREU-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.89
Rot. Bonds11

About 1-methylsulfonyldodecan-3-amine

1-methylsulfonyldodecan-3-amine (PubChem CID 115848423) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is 1-methylsulfonyldodecan-3-amine.

Molecular Properties

Compound Name1-methylsulfonyldodecan-3-amine
PubChem CID115848423
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Name1-methylsulfonyldodecan-3-amine
SMILESCCCCCCCCCC(N)CCS(C)(=O)=O
InChIInChI=1S/C13H29NO2S/c1-3-4-5-6-7-8-9-10-13(14)11-12-17(2,15)16/h13H,3-12,14H2,1-2H3
InChIKeySYNQAFXJXIAREU-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonylnonan-3-amine
CID 115848427
pentacosan-13-amine;sulfuric acid
CID 135341364
nonapentacontan-30-amine
CID 118952570
pentacosan-7-amine
CID 88938409
6-ethoxy-1-methylsulfonylhexan-3-amine
CID 114984300
7-(3-methylsulfonylpropyl)tridecane
CID 134251360
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
1-methylsulfonylnonane
CID 19089493
(4R)-tridecan-4-amine
CID 150614684
icosane-5,10,16-triamine
CID 88870264
4-aminopentadecanal
CID 91108576

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyldodecan-3-amine?
The IUPAC name of 1-methylsulfonyldodecan-3-amine (CID 115848423) is 1-methylsulfonyldodecan-3-amine.
What is the SMILES notation for 1-methylsulfonyldodecan-3-amine?
The canonical SMILES for 1-methylsulfonyldodecan-3-amine is CCCCCCCCCC(N)CCS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyldodecan-3-amine?
The InChIKey is SYNQAFXJXIAREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-3-4-5-6-7-8-9-10-13(14)11-12-17(2,15)16/h13H,3-12,14H2,1-2H3.
What are the key properties of 1-methylsulfonyldodecan-3-amine?
1-methylsulfonyldodecan-3-amine has a molecular weight of 263.45 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyldodecan-3-amine is sourced from PubChem (CID 115848423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).