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

C9H16N2O4S — CID 142086847

IUPAC(Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C\[N+](=O)[O-])NCCC1OCCCO1
InChIInChI=1S/C9H16N2O4S/c1-16-8(7-11(12)13)10-4-3-9-14-5-2-6-15-9/h7,9-10H,2-6H2,1H3/b8-7-
InChIKeySMFMGGVMABCYKB-FPLPWBNLSA-N
MW248.30 g/mol
LogP1.17
Rot. Bonds6

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

(Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine (PubChem CID 142086847) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
PubChem CID142086847
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C\[N+](=O)[O-])NCCC1OCCCO1
InChIInChI=1S/C9H16N2O4S/c1-16-8(7-11(12)13)10-4-3-9-14-5-2-6-15-9/h7,9-10H,2-6H2,1H3/b8-7-
InChIKeySMFMGGVMABCYKB-FPLPWBNLSA-N
XLogP1.17
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.17
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-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine (CID 142086847) is (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine is CS/C(=C\[N+](=O)[O-])NCCC1OCCCO1.
What is the InChIKey of (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is SMFMGGVMABCYKB-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-16-8(7-11(12)13)10-4-3-9-14-5-2-6-15-9/h7,9-10H,2-6H2,1H3/b8-7-.
What are the key properties of (Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
(Z)-N-[2-(1,3-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 248.30 g/mol, XLogP of 1.17, 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-dioxan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 142086847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).