N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide

C8H15NO2S2 — CID 136561509

IUPACN-ethyl-N-methoxy-1,4-dithiane-2-carboxamide
SMILESCCN(OC)C(=O)C1CSCCS1
InChIInChI=1S/C8H15NO2S2/c1-3-9(11-2)8(10)7-6-12-4-5-13-7/h7H,3-6H2,1-2H3
InChIKeyNPYUNRJENGHYHH-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.24
Rot. Bonds3

About N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide

N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide (PubChem CID 136561509) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-methoxy-1,4-dithiane-2-carboxamide
PubChem CID136561509
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC NameN-ethyl-N-methoxy-1,4-dithiane-2-carboxamide
SMILESCCN(OC)C(=O)C1CSCCS1
InChIInChI=1S/C8H15NO2S2/c1-3-9(11-2)8(10)7-6-12-4-5-13-7/h7H,3-6H2,1-2H3
InChIKeyNPYUNRJENGHYHH-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide?
The IUPAC name of N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide (CID 136561509) is N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide is CCN(OC)C(=O)C1CSCCS1.
What is the InChIKey of N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide?
The InChIKey is NPYUNRJENGHYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c1-3-9(11-2)8(10)7-6-12-4-5-13-7/h7H,3-6H2,1-2H3.
What are the key properties of N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide?
N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide has a molecular weight of 221.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methoxy-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 136561509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).