[(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate

C6H11NS2 — CID 143899610

IUPAC[(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate
SMILESCN/C(C)=C(/C)SC=S
InChIInChI=1S/C6H11NS2/c1-5(7-3)6(2)9-4-8/h4,7H,1-3H3/b6-5-
InChIKeyBGOZGMLFPIWVAK-WAYWQWQTSA-N
MW161.29 g/mol
LogP2.15
Rot. Bonds3

About [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate

[(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate (PubChem CID 143899610) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate.

Molecular Properties

Compound Name[(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate
PubChem CID143899610
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Name[(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate
SMILESCN/C(C)=C(/C)SC=S
InChIInChI=1S/C6H11NS2/c1-5(7-3)6(2)9-4-8/h4,7H,1-3H3/b6-5-
InChIKeyBGOZGMLFPIWVAK-WAYWQWQTSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethyl-2,3-dihydro-1,3-thiazole
CID 20573948
(Z)-N-methyl-3-methylsulfanylbut-2-en-2-amine
CID 139501226
4,5-Dimethyl-2,3-dihydro-1,3-thiazole;ethane
CID 144657521
4,5-Dimethyl-2,3-dihydro-1,3-thiazole-2-carbothialdehyde
CID 174456397
methyl (Z)-3-(methylamino)but-2-enedithioate
CID 133629001
(Z)-3-ethylsulfanyl-N-methylbut-2-en-2-amine
CID 144564528

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate?
The IUPAC name of [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate (CID 143899610) is [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate.
What is the SMILES notation for [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate?
The canonical SMILES for [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate is CN/C(C)=C(/C)SC=S.
What is the InChIKey of [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate?
The InChIKey is BGOZGMLFPIWVAK-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H11NS2/c1-5(7-3)6(2)9-4-8/h4,7H,1-3H3/b6-5-.
What are the key properties of [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate?
[(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate has a molecular weight of 161.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(methylamino)but-2-en-2-yl] methanedithioate is sourced from PubChem (CID 143899610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).