[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol

C7H8N4O2S2 — CID 145064949

IUPAC[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol
SMILESCc1nnc(SCc2nc(CS)no2)o1
InChIInChI=1S/C7H8N4O2S2/c1-4-9-10-7(12-4)15-3-6-8-5(2-14)11-13-6/h14H,2-3H2,1H3
InChIKeyKJFJTBQXMBBXJX-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.48
Rot. Bonds4

About [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol

[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol (PubChem CID 145064949) has the molecular formula C7H8N4O2S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol
PubChem CID145064949
Molecular FormulaC7H8N4O2S2
Molecular Weight244.30 g/mol
Exact Mass244.01
IUPAC Name[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol
SMILESCc1nnc(SCc2nc(CS)no2)o1
InChIInChI=1S/C7H8N4O2S2/c1-4-9-10-7(12-4)15-3-6-8-5(2-14)11-13-6/h14H,2-3H2,1H3
InChIKeyKJFJTBQXMBBXJX-UHFFFAOYSA-N
XLogP1.48
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol?
The IUPAC name of [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol (CID 145064949) is [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol.
What is the SMILES notation for [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol?
The canonical SMILES for [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol is Cc1nnc(SCc2nc(CS)no2)o1.
What is the InChIKey of [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol?
The InChIKey is KJFJTBQXMBBXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S2/c1-4-9-10-7(12-4)15-3-6-8-5(2-14)11-13-6/h14H,2-3H2,1H3.
What are the key properties of [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol?
[5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol has a molecular weight of 244.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]methanethiol is sourced from PubChem (CID 145064949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).