2-but-2-ynoxy-1,3-dithiolane

C7H10OS2 — CID 57227941

IUPAC2-but-2-ynoxy-1,3-dithiolane
SMILESCC#CCOC1SCCS1
InChIInChI=1S/C7H10OS2/c1-2-3-4-8-7-9-5-6-10-7/h7H,4-6H2,1H3
InChIKeyTZRKNMYMARUFKA-UHFFFAOYSA-N
MW174.29 g/mol
LogP1.79
Rot. Bonds2

About 2-but-2-ynoxy-1,3-dithiolane

2-but-2-ynoxy-1,3-dithiolane (PubChem CID 57227941) has the molecular formula C7H10OS2 and a molecular weight of 174.29 g/mol. Its IUPAC name is 2-but-2-ynoxy-1,3-dithiolane.

Molecular Properties

Compound Name2-but-2-ynoxy-1,3-dithiolane
PubChem CID57227941
Molecular FormulaC7H10OS2
Molecular Weight174.29 g/mol
Exact Mass174.02
IUPAC Name2-but-2-ynoxy-1,3-dithiolane
SMILESCC#CCOC1SCCS1
InChIInChI=1S/C7H10OS2/c1-2-3-4-8-7-9-5-6-10-7/h7H,4-6H2,1H3
InChIKeyTZRKNMYMARUFKA-UHFFFAOYSA-N
XLogP1.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1,3-oxathiolane
CID 554174
2-Ethoxy-1,3-dithiolane
CID 12376308
2-(Methoxymethyl)-1,3-dithiolane
CID 86181629
(4R)-4-methyl-1,3-oxathiolane
CID 637773
1-Methoxy-4-methylsulfanylbut-2-yne
CID 12677611
2-Ethyl-4-(methoxymethyl)-1,3-dithiolane
CID 20747826
CID 60128811
CID 60128811
4-Prop-1-ynyl-1,3-oxathiolane
CID 67192431
4-(Methoxymethyl)-2-methyl-1,3-dithiolane
CID 88222651
Ethane;4-methyl-1,3-oxathiolane
CID 91468367
2-Methylsulfanyl-1,3-oxathiolane
CID 123635816
4-(Methoxymethyl)-1,3-dithiolane
CID 154530765

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-1,3-dithiolane?
The IUPAC name of 2-but-2-ynoxy-1,3-dithiolane (CID 57227941) is 2-but-2-ynoxy-1,3-dithiolane.
What is the SMILES notation for 2-but-2-ynoxy-1,3-dithiolane?
The canonical SMILES for 2-but-2-ynoxy-1,3-dithiolane is CC#CCOC1SCCS1.
What is the InChIKey of 2-but-2-ynoxy-1,3-dithiolane?
The InChIKey is TZRKNMYMARUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS2/c1-2-3-4-8-7-9-5-6-10-7/h7H,4-6H2,1H3.
What are the key properties of 2-but-2-ynoxy-1,3-dithiolane?
2-but-2-ynoxy-1,3-dithiolane has a molecular weight of 174.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-1,3-dithiolane is sourced from PubChem (CID 57227941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).