1-amino-12-methylsulfanylsulfonyloxydodecane

C13H29NO3S2 — CID 71776247

IUPAC1-amino-12-methylsulfanylsulfonyloxydodecane
SMILESCSS(=O)(=O)OCCCCCCCCCCCCN
InChIInChI=1S/C13H29NO3S2/c1-18-19(15,16)17-13-11-9-7-5-3-2-4-6-8-10-12-14/h2-14H2,1H3
InChIKeyVHPQBNIZYZDMMR-UHFFFAOYSA-N
MW311.51 g/mol
LogP3.47
Rot. Bonds14

About 1-amino-12-methylsulfanylsulfonyloxydodecane

1-amino-12-methylsulfanylsulfonyloxydodecane (PubChem CID 71776247) has the molecular formula C13H29NO3S2 and a molecular weight of 311.51 g/mol. Its IUPAC name is 1-amino-12-methylsulfanylsulfonyloxydodecane.

Molecular Properties

Compound Name1-amino-12-methylsulfanylsulfonyloxydodecane
PubChem CID71776247
Molecular FormulaC13H29NO3S2
Molecular Weight311.51 g/mol
Exact Mass311.16
IUPAC Name1-amino-12-methylsulfanylsulfonyloxydodecane
SMILESCSS(=O)(=O)OCCCCCCCCCCCCN
InChIInChI=1S/C13H29NO3S2/c1-18-19(15,16)17-13-11-9-7-5-3-2-4-6-8-10-12-14/h2-14H2,1H3
InChIKeyVHPQBNIZYZDMMR-UHFFFAOYSA-N
XLogP3.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfonothioyloxypentan-1-amine;hydrobromide
CID 57349176
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
9-methylsulfonylnonan-1-amine
CID 101417644
2-aminoethyl dodecyl sulfate
CID 87208961
4-aminobutyl 2-methyl-1-oxoprop-2-ene-1-sulfonate
CID 138470301
8-aminooctyl 2-methylpropanoate
CID 88886116
11-(11-aminoundecoxy)undecan-1-amine
CID 19099845
methane;7-methoxyheptan-1-amine
CID 160693233
3-aminopropyl sulfate;hydron
CID 173194212
3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
CID 175534169
7-(6-aminohexoxy)heptan-2-one
CID 146201806
6-aminohexyl butanoate
CID 15683407

Frequently Asked Questions

What is the IUPAC name of 1-amino-12-methylsulfanylsulfonyloxydodecane?
The IUPAC name of 1-amino-12-methylsulfanylsulfonyloxydodecane (CID 71776247) is 1-amino-12-methylsulfanylsulfonyloxydodecane.
What is the SMILES notation for 1-amino-12-methylsulfanylsulfonyloxydodecane?
The canonical SMILES for 1-amino-12-methylsulfanylsulfonyloxydodecane is CSS(=O)(=O)OCCCCCCCCCCCCN.
What is the InChIKey of 1-amino-12-methylsulfanylsulfonyloxydodecane?
The InChIKey is VHPQBNIZYZDMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S2/c1-18-19(15,16)17-13-11-9-7-5-3-2-4-6-8-10-12-14/h2-14H2,1H3.
What are the key properties of 1-amino-12-methylsulfanylsulfonyloxydodecane?
1-amino-12-methylsulfanylsulfonyloxydodecane has a molecular weight of 311.51 g/mol, XLogP of 3.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-12-methylsulfanylsulfonyloxydodecane is sourced from PubChem (CID 71776247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).