2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid

C13H24N2O2S4 — CID 118000302

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid
SMILESCCC(C)(C)C(=O)OCCN(CCCNC(=S)S)C(=S)S
InChIInChI=1S/C13H24N2O2S4/c1-4-13(2,3)10(16)17-9-8-15(12(20)21)7-5-6-14-11(18)19/h4-9H2,1-3H3,(H,20,21)(H2,14,18,19)
InChIKeyHZUXKGKWUSPHKH-UHFFFAOYSA-N
MW368.62 g/mol
LogP2.68
Rot. Bonds9

About 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid

2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid (PubChem CID 118000302) has the molecular formula C13H24N2O2S4 and a molecular weight of 368.62 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid
PubChem CID118000302
Molecular FormulaC13H24N2O2S4
Molecular Weight368.62 g/mol
Exact Mass368.07
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid
SMILESCCC(C)(C)C(=O)OCCN(CCCNC(=S)S)C(=S)S
InChIInChI=1S/C13H24N2O2S4/c1-4-13(2,3)10(16)17-9-8-15(12(20)21)7-5-6-14-11(18)19/h4-9H2,1-3H3,(H,20,21)(H2,14,18,19)
InChIKeyHZUXKGKWUSPHKH-UHFFFAOYSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.62
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid (CID 118000302) is 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid is CCC(C)(C)C(=O)OCCN(CCCNC(=S)S)C(=S)S.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid?
The InChIKey is HZUXKGKWUSPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S4/c1-4-13(2,3)10(16)17-9-8-15(12(20)21)7-5-6-14-11(18)19/h4-9H2,1-3H3,(H,20,21)(H2,14,18,19).
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid?
2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid has a molecular weight of 368.62 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid is sourced from PubChem (CID 118000302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).