3,4-dimethyldithiolane-4-carboxamide

C6H11NOS2 — CID 91545095

IUPAC3,4-dimethyldithiolane-4-carboxamide
SMILESCC1SSCC1(C)C(N)=O
InChIInChI=1S/C6H11NOS2/c1-4-6(2,5(7)8)3-9-10-4/h4H,3H2,1-2H3,(H2,7,8)
InChIKeyGBWTUNUMTDCSFQ-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.26
Rot. Bonds1

About 3,4-dimethyldithiolane-4-carboxamide

3,4-dimethyldithiolane-4-carboxamide (PubChem CID 91545095) has the molecular formula C6H11NOS2 and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,4-dimethyldithiolane-4-carboxamide.

Molecular Properties

Compound Name3,4-dimethyldithiolane-4-carboxamide
PubChem CID91545095
Molecular FormulaC6H11NOS2
Molecular Weight177.29 g/mol
Exact Mass177.03
IUPAC Name3,4-dimethyldithiolane-4-carboxamide
SMILESCC1SSCC1(C)C(N)=O
InChIInChI=1S/C6H11NOS2/c1-4-6(2,5(7)8)3-9-10-4/h4H,3H2,1-2H3,(H2,7,8)
InChIKeyGBWTUNUMTDCSFQ-UHFFFAOYSA-N
XLogP1.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175106754
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(1R,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98055767
2-(2,2-dichloroethyl)-1-methylcyclopropane-1-carboxamide
CID 56992773
2-[(1S,2R)-2-methylcyclopropyl]acetamide
CID 93476800
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
2,2-dimethylbicyclo[1.1.1]pentane-1-carboxamide
CID 140831837
1-amino-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
CID 114827911
1,2,3,3,4-pentamethylcyclopentane-1,2-dicarboxamide
CID 66867937
cis-(1S,2S)-1-amino-2-cyclopropylcyclopropane-1-carboxamide
CID 170054920
1,3-dimethylcyclohexane-1-carboxamide
CID 71434485
2-methyladamantane-1-carboxamide
CID 18421545

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyldithiolane-4-carboxamide?
The IUPAC name of 3,4-dimethyldithiolane-4-carboxamide (CID 91545095) is 3,4-dimethyldithiolane-4-carboxamide.
What is the SMILES notation for 3,4-dimethyldithiolane-4-carboxamide?
The canonical SMILES for 3,4-dimethyldithiolane-4-carboxamide is CC1SSCC1(C)C(N)=O.
What is the InChIKey of 3,4-dimethyldithiolane-4-carboxamide?
The InChIKey is GBWTUNUMTDCSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS2/c1-4-6(2,5(7)8)3-9-10-4/h4H,3H2,1-2H3,(H2,7,8).
What are the key properties of 3,4-dimethyldithiolane-4-carboxamide?
3,4-dimethyldithiolane-4-carboxamide has a molecular weight of 177.29 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyldithiolane-4-carboxamide is sourced from PubChem (CID 91545095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).