N-butan-2-yl-1,3-dithiolan-2-imine

C7H13NS2 — CID 20532351

IUPACN-butan-2-yl-1,3-dithiolan-2-imine
SMILESCCC(C)N=C1SCCS1
InChIInChI=1S/C7H13NS2/c1-3-6(2)8-7-9-4-5-10-7/h6H,3-5H2,1-2H3
InChIKeyNFHVCQMRNYDDSO-UHFFFAOYSA-N
MW175.32 g/mol
LogP2.62
Rot. Bonds2

About N-butan-2-yl-1,3-dithiolan-2-imine

N-butan-2-yl-1,3-dithiolan-2-imine (PubChem CID 20532351) has the molecular formula C7H13NS2 and a molecular weight of 175.32 g/mol. Its IUPAC name is N-butan-2-yl-1,3-dithiolan-2-imine.

Molecular Properties

Compound NameN-butan-2-yl-1,3-dithiolan-2-imine
PubChem CID20532351
Molecular FormulaC7H13NS2
Molecular Weight175.32 g/mol
Exact Mass175.05
IUPAC NameN-butan-2-yl-1,3-dithiolan-2-imine
SMILESCCC(C)N=C1SCCS1
InChIInChI=1S/C7H13NS2/c1-3-6(2)8-7-9-4-5-10-7/h6H,3-5H2,1-2H3
InChIKeyNFHVCQMRNYDDSO-UHFFFAOYSA-N
XLogP2.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-butan-2-yl-1,3-dithiolan-2-imine 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 N-butan-2-yl-1,3-dithiolan-2-imine?
The IUPAC name of N-butan-2-yl-1,3-dithiolan-2-imine (CID 20532351) is N-butan-2-yl-1,3-dithiolan-2-imine.
What is the SMILES notation for N-butan-2-yl-1,3-dithiolan-2-imine?
The canonical SMILES for N-butan-2-yl-1,3-dithiolan-2-imine is CCC(C)N=C1SCCS1.
What is the InChIKey of N-butan-2-yl-1,3-dithiolan-2-imine?
The InChIKey is NFHVCQMRNYDDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS2/c1-3-6(2)8-7-9-4-5-10-7/h6H,3-5H2,1-2H3.
What are the key properties of N-butan-2-yl-1,3-dithiolan-2-imine?
N-butan-2-yl-1,3-dithiolan-2-imine has a molecular weight of 175.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1,3-dithiolan-2-imine is sourced from PubChem (CID 20532351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).