(E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine

C8H17NO2S2 — CID 23264494

IUPAC(E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine
SMILESCCN(CC)/C(=C\S(C)(=O)=O)SC
InChIInChI=1S/C8H17NO2S2/c1-5-9(6-2)8(12-3)7-13(4,10)11/h7H,5-6H2,1-4H3/b8-7+
InChIKeyJARBTKGHJWKGCI-BQYQJAHWSA-N
MW223.36 g/mol
LogP1.53
Rot. Bonds5

About (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine

(E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine (PubChem CID 23264494) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine.

Molecular Properties

Compound Name(E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine
PubChem CID23264494
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC Name(E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine
SMILESCCN(CC)/C(=C\S(C)(=O)=O)SC
InChIInChI=1S/C8H17NO2S2/c1-5-9(6-2)8(12-3)7-13(4,10)11/h7H,5-6H2,1-4H3/b8-7+
InChIKeyJARBTKGHJWKGCI-BQYQJAHWSA-N
XLogP1.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Kthrkqwwaciacp-votsokgwsa-
CID 13308766
2-[2-(dimethylamino)ethenylsulfonyl]-N,N-dimethylethenamine
CID 139878543

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine?
The IUPAC name of (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine (CID 23264494) is (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine.
What is the SMILES notation for (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine?
The canonical SMILES for (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine is CCN(CC)/C(=C\S(C)(=O)=O)SC.
What is the InChIKey of (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine?
The InChIKey is JARBTKGHJWKGCI-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H17NO2S2/c1-5-9(6-2)8(12-3)7-13(4,10)11/h7H,5-6H2,1-4H3/b8-7+.
What are the key properties of (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine?
(E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine has a molecular weight of 223.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-1-methylsulfanyl-2-methylsulfonylethenamine is sourced from PubChem (CID 23264494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).