(Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine

C6H12N2O2S2 — CID 142086891

IUPAC(Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine
SMILESCSCCN/C(=C/[N+](=O)[O-])SC
InChIInChI=1S/C6H12N2O2S2/c1-11-4-3-7-6(12-2)5-8(9)10/h5,7H,3-4H2,1-2H3/b6-5-
InChIKeyDXEPRNKHAALOIH-WAYWQWQTSA-N
MW208.31 g/mol
LogP1.38
Rot. Bonds6

About (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine

(Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine (PubChem CID 142086891) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine.

Molecular Properties

Compound Name(Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine
PubChem CID142086891
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC Name(Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine
SMILESCSCCN/C(=C/[N+](=O)[O-])SC
InChIInChI=1S/C6H12N2O2S2/c1-11-4-3-7-6(12-2)5-8(9)10/h5,7H,3-4H2,1-2H3/b6-5-
InChIKeyDXEPRNKHAALOIH-WAYWQWQTSA-N
XLogP1.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine?
The IUPAC name of (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine (CID 142086891) is (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine.
What is the SMILES notation for (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine?
The canonical SMILES for (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine is CSCCN/C(=C/[N+](=O)[O-])SC.
What is the InChIKey of (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine?
The InChIKey is DXEPRNKHAALOIH-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H12N2O2S2/c1-11-4-3-7-6(12-2)5-8(9)10/h5,7H,3-4H2,1-2H3/b6-5-.
What are the key properties of (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine?
(Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine has a molecular weight of 208.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methylsulfanyl-N-(2-methylsulfanylethyl)-2-nitroethenamine is sourced from PubChem (CID 142086891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).