5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione

C7H10N2O3S2 — CID 104520182

IUPAC5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=S1(=O)CCCCC1c1n[nH]c(=S)o1
InChIInChI=1S/C7H10N2O3S2/c10-14(11)4-2-1-3-5(14)6-8-9-7(13)12-6/h5H,1-4H2,(H,9,13)
InChIKeyRBCYRVZNFQYJDN-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.37
Rot. Bonds1

About 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione

5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 104520182) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID104520182
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC Name5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=S1(=O)CCCCC1c1n[nH]c(=S)o1
InChIInChI=1S/C7H10N2O3S2/c10-14(11)4-2-1-3-5(14)6-8-9-7(13)12-6/h5H,1-4H2,(H,9,13)
InChIKeyRBCYRVZNFQYJDN-UHFFFAOYSA-N
XLogP1.37
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-iodo-1,3,4-oxadiazol-2-yl)thiane 1,1-dioxide
CID 114771823
5-(2,2-dimethylcyclopropyl)-3H-1,3,4-oxadiazole-2-thione
CID 107002027
3-[2-(1,1-dioxothian-2-yl)-1,3-oxazol-5-yl]-N-methylpropan-1-amine
CID 115085926
2-(3-pyrrolidin-3-yl-1,2,4-oxadiazol-5-yl)thiane 1,1-dioxide
CID 115078016
5-(5-methyloxolan-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 81330066
2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 116996025
2-(5-bromo-1,2,4-oxadiazol-3-yl)thiane 1,1-dioxide
CID 115079727
N-[[5-(1,1-dioxothian-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 113422427
[4-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methanol
CID 115038257
5-[(2R,4R)-4-methylpiperidin-2-yl]-3H-1,3,4-oxadiazole-2-thione
CID 67801962
5-(1,1-dioxothian-2-yl)-4-methyl-1,2-oxazol-3-amine
CID 104522878
6-(1,1-dioxothian-2-yl)pyridazin-4-amine
CID 117105830

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 104520182) is 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione is O=S1(=O)CCCCC1c1n[nH]c(=S)o1.
What is the InChIKey of 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RBCYRVZNFQYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c10-14(11)4-2-1-3-5(14)6-8-9-7(13)12-6/h5H,1-4H2,(H,9,13).
What are the key properties of 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 234.30 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 104520182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).