5-prop-2-ynyl-1,2,5-dithiazepane

C7H11NS2 — CID 130695989

IUPAC5-prop-2-ynyl-1,2,5-dithiazepane
SMILESC#CCN1CCSSCC1
InChIInChI=1S/C7H11NS2/c1-2-3-8-4-6-9-10-7-5-8/h1H,3-7H2
InChIKeyHWSQHCSSYFTGFE-UHFFFAOYSA-N
MW173.31 g/mol
LogP1.32
Rot. Bonds1

About 5-prop-2-ynyl-1,2,5-dithiazepane

5-prop-2-ynyl-1,2,5-dithiazepane (PubChem CID 130695989) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 5-prop-2-ynyl-1,2,5-dithiazepane.

Molecular Properties

Compound Name5-prop-2-ynyl-1,2,5-dithiazepane
PubChem CID130695989
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name5-prop-2-ynyl-1,2,5-dithiazepane
SMILESC#CCN1CCSSCC1
InChIInChI=1S/C7H11NS2/c1-2-3-8-4-6-9-10-7-5-8/h1H,3-7H2
InChIKeyHWSQHCSSYFTGFE-UHFFFAOYSA-N
XLogP1.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-prop-2-ynyl-1,2,5-dithiazepane with MolForge

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

Launch Full Analysis

Related Compounds

1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
ethane;4-prop-2-ynylmorpholine
CID 144709407
1-prop-2-ynylpiperidin-4-ol;hydrochloride
CID 146626948
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
4-ethyl-1-prop-2-ynylpiperidine
CID 60965394
4-piperidin-1-yl-1-prop-2-ynylpiperidine
CID 51086786
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
(Z)-N-(4-prop-2-ynylpiperazin-1-yl)ethanimine
CID 90942989
2-(4-tert-butylpiperazin-1-yl)ethanol;1-tert-butyl-4-prop-2-ynylpiperazine
CID 159950827
1-prop-2-ynylpyrrolidin-3-amine
CID 60861470
3,12-bis(prop-2-ynyl)-1,6,9,15-tetraoxa-3,12-diazacyclooctadecane
CID 101268758
1-ethylsulfinyl-4-prop-2-ynylpiperazine
CID 130762662

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-ynyl-1,2,5-dithiazepane?
The IUPAC name of 5-prop-2-ynyl-1,2,5-dithiazepane (CID 130695989) is 5-prop-2-ynyl-1,2,5-dithiazepane.
What is the SMILES notation for 5-prop-2-ynyl-1,2,5-dithiazepane?
The canonical SMILES for 5-prop-2-ynyl-1,2,5-dithiazepane is C#CCN1CCSSCC1.
What is the InChIKey of 5-prop-2-ynyl-1,2,5-dithiazepane?
The InChIKey is HWSQHCSSYFTGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-2-3-8-4-6-9-10-7-5-8/h1H,3-7H2.
What are the key properties of 5-prop-2-ynyl-1,2,5-dithiazepane?
5-prop-2-ynyl-1,2,5-dithiazepane has a molecular weight of 173.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-ynyl-1,2,5-dithiazepane is sourced from PubChem (CID 130695989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).