2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C8H10N2O3S3 — CID 79965512

IUPAC2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C2CSCCS2)no1
InChIInChI=1S/C8H10N2O3S3/c11-6(12)4-16-8-9-7(10-13-8)5-3-14-1-2-15-5/h5H,1-4H2,(H,11,12)
InChIKeyLAUFZIPNZMJFGV-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.77
Rot. Bonds4

About 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 79965512) has the molecular formula C8H10N2O3S3 and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID79965512
Molecular FormulaC8H10N2O3S3
Molecular Weight278.38 g/mol
Exact Mass277.99
IUPAC Name2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(C2CSCCS2)no1
InChIInChI=1S/C8H10N2O3S3/c11-6(12)4-16-8-9-7(10-13-8)5-3-14-1-2-15-5/h5H,1-4H2,(H,11,12)
InChIKeyLAUFZIPNZMJFGV-UHFFFAOYSA-N
XLogP1.77
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 79965512) is 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(C2CSCCS2)no1.
What is the InChIKey of 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is LAUFZIPNZMJFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S3/c11-6(12)4-16-8-9-7(10-13-8)5-3-14-1-2-15-5/h5H,1-4H2,(H,11,12).
What are the key properties of 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 278.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79965512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).