4-(dimethylamino)butane-1,3-dithiol

C6H15NS2 — CID 14948458

IUPAC4-(dimethylamino)butane-1,3-dithiol
SMILESCN(C)CC(S)CCS
InChIInChI=1S/C6H15NS2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3
InChIKeyRZNBCINDBQYPJM-UHFFFAOYSA-N
MW165.33 g/mol
LogP1.17
Rot. Bonds4

About 4-(dimethylamino)butane-1,3-dithiol

4-(dimethylamino)butane-1,3-dithiol (PubChem CID 14948458) has the molecular formula C6H15NS2 and a molecular weight of 165.33 g/mol. Its IUPAC name is 4-(dimethylamino)butane-1,3-dithiol.

Molecular Properties

Compound Name4-(dimethylamino)butane-1,3-dithiol
PubChem CID14948458
Molecular FormulaC6H15NS2
Molecular Weight165.33 g/mol
Exact Mass165.06
IUPAC Name4-(dimethylamino)butane-1,3-dithiol
SMILESCN(C)CC(S)CCS
InChIInChI=1S/C6H15NS2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3
InChIKeyRZNBCINDBQYPJM-UHFFFAOYSA-N
XLogP1.17
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)butane-1,3-dithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butane-1,3-dithiol?
The IUPAC name of 4-(dimethylamino)butane-1,3-dithiol (CID 14948458) is 4-(dimethylamino)butane-1,3-dithiol.
What is the SMILES notation for 4-(dimethylamino)butane-1,3-dithiol?
The canonical SMILES for 4-(dimethylamino)butane-1,3-dithiol is CN(C)CC(S)CCS.
What is the InChIKey of 4-(dimethylamino)butane-1,3-dithiol?
The InChIKey is RZNBCINDBQYPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS2/c1-7(2)5-6(9)3-4-8/h6,8-9H,3-5H2,1-2H3.
What are the key properties of 4-(dimethylamino)butane-1,3-dithiol?
4-(dimethylamino)butane-1,3-dithiol has a molecular weight of 165.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butane-1,3-dithiol is sourced from PubChem (CID 14948458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).