(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine

C8H14N2O4S — CID 142086855

IUPAC(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C\[N+](=O)[O-])NCCC1OCCO1
InChIInChI=1S/C8H14N2O4S/c1-15-7(6-10(11)12)9-3-2-8-13-4-5-14-8/h6,8-9H,2-5H2,1H3/b7-6-
InChIKeyLTQRVQUCGXJZFK-SREVYHEPSA-N
MW234.28 g/mol
LogP0.78
Rot. Bonds6

About (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine

(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine (PubChem CID 142086855) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
PubChem CID142086855
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C\[N+](=O)[O-])NCCC1OCCO1
InChIInChI=1S/C8H14N2O4S/c1-15-7(6-10(11)12)9-3-2-8-13-4-5-14-8/h6,8-9H,2-5H2,1H3/b7-6-
InChIKeyLTQRVQUCGXJZFK-SREVYHEPSA-N
XLogP0.78
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.78
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-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine (CID 142086855) is (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine is CS/C(=C\[N+](=O)[O-])NCCC1OCCO1.
What is the InChIKey of (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is LTQRVQUCGXJZFK-SREVYHEPSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-15-7(6-10(11)12)9-3-2-8-13-4-5-14-8/h6,8-9H,2-5H2,1H3/b7-6-.
What are the key properties of (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 234.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 142086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).