ethane;4-methyl-5-prop-2-ynyldithiane

C10H18S2 — CID 142463872

IUPACethane;4-methyl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C.CC
InChIInChI=1S/C8H12S2.C2H6/c1-3-4-8-6-10-9-5-7(8)2;1-2/h1,7-8H,4-6H2,2H3;1-2H3
InChIKeyOCTLESNPLJGIQD-UHFFFAOYSA-N
MW202.39 g/mol
LogP3.68
Rot. Bonds1

About ethane;4-methyl-5-prop-2-ynyldithiane

ethane;4-methyl-5-prop-2-ynyldithiane (PubChem CID 142463872) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is ethane;4-methyl-5-prop-2-ynyldithiane.

Molecular Properties

Compound Nameethane;4-methyl-5-prop-2-ynyldithiane
PubChem CID142463872
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Nameethane;4-methyl-5-prop-2-ynyldithiane
SMILESC#CCC1CSSCC1C.CC
InChIInChI=1S/C8H12S2.C2H6/c1-3-4-8-6-10-9-5-7(8)2;1-2/h1,7-8H,4-6H2,2H3;1-2H3
InChIKeyOCTLESNPLJGIQD-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;4-methyl-5-prop-2-ynyldithiane 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 ethane;4-methyl-5-prop-2-ynyldithiane?
The IUPAC name of ethane;4-methyl-5-prop-2-ynyldithiane (CID 142463872) is ethane;4-methyl-5-prop-2-ynyldithiane.
What is the SMILES notation for ethane;4-methyl-5-prop-2-ynyldithiane?
The canonical SMILES for ethane;4-methyl-5-prop-2-ynyldithiane is C#CCC1CSSCC1C.CC.
What is the InChIKey of ethane;4-methyl-5-prop-2-ynyldithiane?
The InChIKey is OCTLESNPLJGIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2.C2H6/c1-3-4-8-6-10-9-5-7(8)2;1-2/h1,7-8H,4-6H2,2H3;1-2H3.
What are the key properties of ethane;4-methyl-5-prop-2-ynyldithiane?
ethane;4-methyl-5-prop-2-ynyldithiane has a molecular weight of 202.39 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-5-prop-2-ynyldithiane is sourced from PubChem (CID 142463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).