2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid

C6H12N2OS4 — CID 86736992

IUPAC2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid
SMILESS=C(S)NCCOCCNC(=S)S
InChIInChI=1S/C6H12N2OS4/c10-5(11)7-1-3-9-4-2-8-6(12)13/h1-4H2,(H2,7,10,11)(H2,8,12,13)
InChIKeyKFXGRQVRUOPMII-UHFFFAOYSA-N
MW256.44 g/mol
LogP0.61
Rot. Bonds6

About 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid

2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid (PubChem CID 86736992) has the molecular formula C6H12N2OS4 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid.

Molecular Properties

Compound Name2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid
PubChem CID86736992
Molecular FormulaC6H12N2OS4
Molecular Weight256.44 g/mol
Exact Mass255.98
IUPAC Name2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid
SMILESS=C(S)NCCOCCNC(=S)S
InChIInChI=1S/C6H12N2OS4/c10-5(11)7-1-3-9-4-2-8-6(12)13/h1-4H2,(H2,7,10,11)(H2,8,12,13)
InChIKeyKFXGRQVRUOPMII-UHFFFAOYSA-N
XLogP0.61
TPSA33.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid?
The IUPAC name of 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid (CID 86736992) is 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid.
What is the SMILES notation for 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid?
The canonical SMILES for 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid is S=C(S)NCCOCCNC(=S)S.
What is the InChIKey of 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid?
The InChIKey is KFXGRQVRUOPMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS4/c10-5(11)7-1-3-9-4-2-8-6(12)13/h1-4H2,(H2,7,10,11)(H2,8,12,13).
What are the key properties of 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid?
2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid has a molecular weight of 256.44 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dithiocarboxyamino)ethoxy]ethylcarbamodithioic acid is sourced from PubChem (CID 86736992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).