N,N-diethyl-4-methyldithiolane-4-carboxamide

C9H17NOS2 — CID 45111295

IUPACN,N-diethyl-4-methyldithiolane-4-carboxamide
SMILESCCN(CC)C(=O)C1(C)CSSC1
InChIInChI=1S/C9H17NOS2/c1-4-10(5-2)8(11)9(3)6-12-13-7-9/h4-7H2,1-3H3
InChIKeyNCNFACZMZBCMAR-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.26
Rot. Bonds3

About N,N-diethyl-4-methyldithiolane-4-carboxamide

N,N-diethyl-4-methyldithiolane-4-carboxamide (PubChem CID 45111295) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is N,N-diethyl-4-methyldithiolane-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-methyldithiolane-4-carboxamide
PubChem CID45111295
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC NameN,N-diethyl-4-methyldithiolane-4-carboxamide
SMILESCCN(CC)C(=O)C1(C)CSSC1
InChIInChI=1S/C9H17NOS2/c1-4-10(5-2)8(11)9(3)6-12-13-7-9/h4-7H2,1-3H3
InChIKeyNCNFACZMZBCMAR-UHFFFAOYSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methyldithiolane-4-carboxamide?
The IUPAC name of N,N-diethyl-4-methyldithiolane-4-carboxamide (CID 45111295) is N,N-diethyl-4-methyldithiolane-4-carboxamide.
What is the SMILES notation for N,N-diethyl-4-methyldithiolane-4-carboxamide?
The canonical SMILES for N,N-diethyl-4-methyldithiolane-4-carboxamide is CCN(CC)C(=O)C1(C)CSSC1.
What is the InChIKey of N,N-diethyl-4-methyldithiolane-4-carboxamide?
The InChIKey is NCNFACZMZBCMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-4-10(5-2)8(11)9(3)6-12-13-7-9/h4-7H2,1-3H3.
What are the key properties of N,N-diethyl-4-methyldithiolane-4-carboxamide?
N,N-diethyl-4-methyldithiolane-4-carboxamide has a molecular weight of 219.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methyldithiolane-4-carboxamide is sourced from PubChem (CID 45111295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).