2-(4-methyldithiolan-4-yl)-N-propylacetamide

C9H17NOS2 — CID 91380255

IUPAC2-(4-methyldithiolan-4-yl)-N-propylacetamide
SMILESCCCNC(=O)CC1(C)CSSC1
InChIInChI=1S/C9H17NOS2/c1-3-4-10-8(11)5-9(2)6-12-13-7-9/h3-7H2,1-2H3,(H,10,11)
InChIKeyKEAMODZGKOIWCG-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.30
Rot. Bonds4

About 2-(4-methyldithiolan-4-yl)-N-propylacetamide

2-(4-methyldithiolan-4-yl)-N-propylacetamide (PubChem CID 91380255) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 2-(4-methyldithiolan-4-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-methyldithiolan-4-yl)-N-propylacetamide
PubChem CID91380255
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name2-(4-methyldithiolan-4-yl)-N-propylacetamide
SMILESCCCNC(=O)CC1(C)CSSC1
InChIInChI=1S/C9H17NOS2/c1-3-4-10-8(11)5-9(2)6-12-13-7-9/h3-7H2,1-2H3,(H,10,11)
InChIKeyKEAMODZGKOIWCG-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
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 2-(4-methyldithiolan-4-yl)-N-propylacetamide?
The IUPAC name of 2-(4-methyldithiolan-4-yl)-N-propylacetamide (CID 91380255) is 2-(4-methyldithiolan-4-yl)-N-propylacetamide.
What is the SMILES notation for 2-(4-methyldithiolan-4-yl)-N-propylacetamide?
The canonical SMILES for 2-(4-methyldithiolan-4-yl)-N-propylacetamide is CCCNC(=O)CC1(C)CSSC1.
What is the InChIKey of 2-(4-methyldithiolan-4-yl)-N-propylacetamide?
The InChIKey is KEAMODZGKOIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-3-4-10-8(11)5-9(2)6-12-13-7-9/h3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-(4-methyldithiolan-4-yl)-N-propylacetamide?
2-(4-methyldithiolan-4-yl)-N-propylacetamide has a molecular weight of 219.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyldithiolan-4-yl)-N-propylacetamide is sourced from PubChem (CID 91380255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).