9-[dithiocarboxy(methyl)amino]nonanoic acid

C11H21NO2S2 — CID 132584714

IUPAC9-[dithiocarboxy(methyl)amino]nonanoic acid
SMILESCN(CCCCCCCCC(=O)O)C(=S)S
InChIInChI=1S/C11H21NO2S2/c1-12(11(15)16)9-7-5-3-2-4-6-8-10(13)14/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyOMRVBTOBXIIQNA-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.95
Rot. Bonds9

About 9-[dithiocarboxy(methyl)amino]nonanoic acid

9-[dithiocarboxy(methyl)amino]nonanoic acid (PubChem CID 132584714) has the molecular formula C11H21NO2S2 and a molecular weight of 263.43 g/mol. Its IUPAC name is 9-[dithiocarboxy(methyl)amino]nonanoic acid.

Molecular Properties

Compound Name9-[dithiocarboxy(methyl)amino]nonanoic acid
PubChem CID132584714
Molecular FormulaC11H21NO2S2
Molecular Weight263.43 g/mol
Exact Mass263.10
IUPAC Name9-[dithiocarboxy(methyl)amino]nonanoic acid
SMILESCN(CCCCCCCCC(=O)O)C(=S)S
InChIInChI=1S/C11H21NO2S2/c1-12(11(15)16)9-7-5-3-2-4-6-8-10(13)14/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyOMRVBTOBXIIQNA-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[carboxy(methyl)amino]pentanoic acid
CID 89340824
23-sulfanyl-23-sulfanylidenetricosanoic acid
CID 87680701
39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
CID 87684365
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
CID 87682590
8-sulfanyl-8-sulfanylideneoctanoic acid
CID 87685307
10-[methyl(pentyl)amino]-10-oxodecanoic acid
CID 143390074
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
CID 112661582
methanol;tridecanedioic acid
CID 175511493
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809

Frequently Asked Questions

What is the IUPAC name of 9-[dithiocarboxy(methyl)amino]nonanoic acid?
The IUPAC name of 9-[dithiocarboxy(methyl)amino]nonanoic acid (CID 132584714) is 9-[dithiocarboxy(methyl)amino]nonanoic acid.
What is the SMILES notation for 9-[dithiocarboxy(methyl)amino]nonanoic acid?
The canonical SMILES for 9-[dithiocarboxy(methyl)amino]nonanoic acid is CN(CCCCCCCCC(=O)O)C(=S)S.
What is the InChIKey of 9-[dithiocarboxy(methyl)amino]nonanoic acid?
The InChIKey is OMRVBTOBXIIQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S2/c1-12(11(15)16)9-7-5-3-2-4-6-8-10(13)14/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 9-[dithiocarboxy(methyl)amino]nonanoic acid?
9-[dithiocarboxy(methyl)amino]nonanoic acid has a molecular weight of 263.43 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[dithiocarboxy(methyl)amino]nonanoic acid is sourced from PubChem (CID 132584714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).