(2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate

C9H16N2S4 — CID 163426833

IUPAC(2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate
SMILESC=C(C)CCNCC(=S)SNSCC=S
InChIInChI=1S/C9H16N2S4/c1-8(2)3-4-10-7-9(13)15-11-14-6-5-12/h5,10-11H,1,3-4,6-7H2,2H3
InChIKeyANFXAOLMHJSZTR-UHFFFAOYSA-N
MW280.51 g/mol
LogP2.76
Rot. Bonds9

About (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate

(2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate (PubChem CID 163426833) has the molecular formula C9H16N2S4 and a molecular weight of 280.51 g/mol. Its IUPAC name is (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate.

Molecular Properties

Compound Name(2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate
PubChem CID163426833
Molecular FormulaC9H16N2S4
Molecular Weight280.51 g/mol
Exact Mass280.02
IUPAC Name(2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate
SMILESC=C(C)CCNCC(=S)SNSCC=S
InChIInChI=1S/C9H16N2S4/c1-8(2)3-4-10-7-9(13)15-11-14-6-5-12/h5,10-11H,1,3-4,6-7H2,2H3
InChIKeyANFXAOLMHJSZTR-UHFFFAOYSA-N
XLogP2.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
CID 154687101

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate?
The IUPAC name of (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate (CID 163426833) is (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate.
What is the SMILES notation for (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate?
The canonical SMILES for (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate is C=C(C)CCNCC(=S)SNSCC=S.
What is the InChIKey of (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate?
The InChIKey is ANFXAOLMHJSZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S4/c1-8(2)3-4-10-7-9(13)15-11-14-6-5-12/h5,10-11H,1,3-4,6-7H2,2H3.
What are the key properties of (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate?
(2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate has a molecular weight of 280.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate is sourced from PubChem (CID 163426833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).