(Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine

C7H12N2O4S — CID 142086881

IUPAC(Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C\[N+](=O)[O-])NCC1OCCO1
InChIInChI=1S/C7H12N2O4S/c1-14-6(5-9(10)11)8-4-7-12-2-3-13-7/h5,7-8H,2-4H2,1H3/b6-5-
InChIKeyMAXCPJIOBLYSHV-WAYWQWQTSA-N
MW220.25 g/mol
LogP0.39
Rot. Bonds5

About (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine

(Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine (PubChem CID 142086881) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine
PubChem CID142086881
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name(Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C\[N+](=O)[O-])NCC1OCCO1
InChIInChI=1S/C7H12N2O4S/c1-14-6(5-9(10)11)8-4-7-12-2-3-13-7/h5,7-8H,2-4H2,1H3/b6-5-
InChIKeyMAXCPJIOBLYSHV-WAYWQWQTSA-N
XLogP0.39
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine (CID 142086881) is (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine is CS/C(=C\[N+](=O)[O-])NCC1OCCO1.
What is the InChIKey of (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is MAXCPJIOBLYSHV-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-14-6(5-9(10)11)8-4-7-12-2-3-13-7/h5,7-8H,2-4H2,1H3/b6-5-.
What are the key properties of (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine?
(Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 220.25 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dioxolan-2-ylmethyl)-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 142086881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).