11-(dithiocarboxyamino)undecanoic acid

C12H23NO2S2 — CID 87683137

IUPAC11-(dithiocarboxyamino)undecanoic acid
SMILESO=C(O)CCCCCCCCCCNC(=S)S
InChIInChI=1S/C12H23NO2S2/c14-11(15)9-7-5-3-1-2-4-6-8-10-13-12(16)17/h1-10H2,(H,14,15)(H2,13,16,17)
InChIKeyFSEHZHYFDRRCOD-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.39
Rot. Bonds11

About 11-(dithiocarboxyamino)undecanoic acid

11-(dithiocarboxyamino)undecanoic acid (PubChem CID 87683137) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is 11-(dithiocarboxyamino)undecanoic acid.

Molecular Properties

Compound Name11-(dithiocarboxyamino)undecanoic acid
PubChem CID87683137
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC Name11-(dithiocarboxyamino)undecanoic acid
SMILESO=C(O)CCCCCCCCCCNC(=S)S
InChIInChI=1S/C12H23NO2S2/c14-11(15)9-7-5-3-1-2-4-6-8-10-13-12(16)17/h1-10H2,(H,14,15)(H2,13,16,17)
InChIKeyFSEHZHYFDRRCOD-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
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

20-(dithiocarboxyamino)icosanoic acid
CID 87684037
6-[[2-(5-carboxypentylamino)-2-sulfanylideneethanethioyl]amino]hexanoic acid
CID 3033251
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
[12-(hydroxyamino)-12-oxododecyl]carbamodithioic acid
CID 87683955
[37-(hydroxyamino)-37-oxoheptatriacontyl]carbamodithioic acid
CID 87683878
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
39-sulfanyl-39-sulfanylidenenonatriacontanoic acid
CID 87684365
23-sulfanyl-23-sulfanylidenetricosanoic acid
CID 87680701
36-sulfanyl-36-sulfanylidenehexatriacontanoic acid
CID 87682590
8-sulfanyl-8-sulfanylideneoctanoic acid
CID 87685307

Frequently Asked Questions

What is the IUPAC name of 11-(dithiocarboxyamino)undecanoic acid?
The IUPAC name of 11-(dithiocarboxyamino)undecanoic acid (CID 87683137) is 11-(dithiocarboxyamino)undecanoic acid.
What is the SMILES notation for 11-(dithiocarboxyamino)undecanoic acid?
The canonical SMILES for 11-(dithiocarboxyamino)undecanoic acid is O=C(O)CCCCCCCCCCNC(=S)S.
What is the InChIKey of 11-(dithiocarboxyamino)undecanoic acid?
The InChIKey is FSEHZHYFDRRCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c14-11(15)9-7-5-3-1-2-4-6-8-10-13-12(16)17/h1-10H2,(H,14,15)(H2,13,16,17).
What are the key properties of 11-(dithiocarboxyamino)undecanoic acid?
11-(dithiocarboxyamino)undecanoic acid has a molecular weight of 277.45 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(dithiocarboxyamino)undecanoic acid is sourced from PubChem (CID 87683137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).