5-ethynyl-2-sulfanylideneoxadithiolane

C4H4OS3 — CID 89445756

IUPAC5-ethynyl-2-sulfanylideneoxadithiolane
SMILESC#CC1CSS(=S)O1
InChIInChI=1S/C4H4OS3/c1-2-4-3-7-8(6)5-4/h1,4H,3H2
InChIKeyBDSYHKRAQXQZGC-UHFFFAOYSA-N
MW164.28 g/mol
LogP0.66
Rot. Bonds

About 5-ethynyl-2-sulfanylideneoxadithiolane

5-ethynyl-2-sulfanylideneoxadithiolane (PubChem CID 89445756) has the molecular formula C4H4OS3 and a molecular weight of 164.28 g/mol. Its IUPAC name is 5-ethynyl-2-sulfanylideneoxadithiolane.

Molecular Properties

Compound Name5-ethynyl-2-sulfanylideneoxadithiolane
PubChem CID89445756
Molecular FormulaC4H4OS3
Molecular Weight164.28 g/mol
Exact Mass163.94
IUPAC Name5-ethynyl-2-sulfanylideneoxadithiolane
SMILESC#CC1CSS(=S)O1
InChIInChI=1S/C4H4OS3/c1-2-4-3-7-8(6)5-4/h1,4H,3H2
InChIKeyBDSYHKRAQXQZGC-UHFFFAOYSA-N
XLogP0.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.28
LogP ≤ 50.66
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'}

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Related Compounds

(2R)-2-ethynylthiirane
CID 173467872
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
5-ethynyl-N,N-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-amine
CID 89445893
4-ethynyl-1,3,2-dioxathiolane
CID 137497852
5-ethynyl-2-methyl-1,3,2λ5-oxathiaphospholane 2-oxide
CID 89445740
3,4-diethynyl-2,5-dimethyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 89446632
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
4-ethynyltrithiane 2-oxide
CID 88889797
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 90122037
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
3-ethynyl-1,1-bis(sulfanylidene)dithiolane
CID 88889689

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-sulfanylideneoxadithiolane?
The IUPAC name of 5-ethynyl-2-sulfanylideneoxadithiolane (CID 89445756) is 5-ethynyl-2-sulfanylideneoxadithiolane.
What is the SMILES notation for 5-ethynyl-2-sulfanylideneoxadithiolane?
The canonical SMILES for 5-ethynyl-2-sulfanylideneoxadithiolane is C#CC1CSS(=S)O1.
What is the InChIKey of 5-ethynyl-2-sulfanylideneoxadithiolane?
The InChIKey is BDSYHKRAQXQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4OS3/c1-2-4-3-7-8(6)5-4/h1,4H,3H2.
What are the key properties of 5-ethynyl-2-sulfanylideneoxadithiolane?
5-ethynyl-2-sulfanylideneoxadithiolane has a molecular weight of 164.28 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-sulfanylideneoxadithiolane is sourced from PubChem (CID 89445756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).