5-prop-2-ynyldithiane-4-thiol

C7H10S3 — CID 155082898

IUPAC5-prop-2-ynyldithiane-4-thiol
SMILESC#CCC1CSSCC1S
InChIInChI=1S/C7H10S3/c1-2-3-6-4-9-10-5-7(6)8/h1,6-8H,3-5H2
InChIKeyLADROZYCIRSBMR-UHFFFAOYSA-N
MW190.36 g/mol
LogP2.32
Rot. Bonds1

About 5-prop-2-ynyldithiane-4-thiol

5-prop-2-ynyldithiane-4-thiol (PubChem CID 155082898) has the molecular formula C7H10S3 and a molecular weight of 190.36 g/mol. Its IUPAC name is 5-prop-2-ynyldithiane-4-thiol.

Molecular Properties

Compound Name5-prop-2-ynyldithiane-4-thiol
PubChem CID155082898
Molecular FormulaC7H10S3
Molecular Weight190.36 g/mol
Exact Mass189.99
IUPAC Name5-prop-2-ynyldithiane-4-thiol
SMILESC#CCC1CSSCC1S
InChIInChI=1S/C7H10S3/c1-2-3-6-4-9-10-5-7(6)8/h1,6-8H,3-5H2
InChIKeyLADROZYCIRSBMR-UHFFFAOYSA-N
XLogP2.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-prop-2-ynyldithiane-4-thiol 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 5-prop-2-ynyldithiane-4-thiol?
The IUPAC name of 5-prop-2-ynyldithiane-4-thiol (CID 155082898) is 5-prop-2-ynyldithiane-4-thiol.
What is the SMILES notation for 5-prop-2-ynyldithiane-4-thiol?
The canonical SMILES for 5-prop-2-ynyldithiane-4-thiol is C#CCC1CSSCC1S.
What is the InChIKey of 5-prop-2-ynyldithiane-4-thiol?
The InChIKey is LADROZYCIRSBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S3/c1-2-3-6-4-9-10-5-7(6)8/h1,6-8H,3-5H2.
What are the key properties of 5-prop-2-ynyldithiane-4-thiol?
5-prop-2-ynyldithiane-4-thiol has a molecular weight of 190.36 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-ynyldithiane-4-thiol is sourced from PubChem (CID 155082898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).