3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol

C9H14N2O4S2 — CID 9389121

IUPAC3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol
SMILESO=S1(=O)CC[C@H](c2nnc(SCCCO)o2)C1
InChIInChI=1S/C9H14N2O4S2/c12-3-1-4-16-9-11-10-8(15-9)7-2-5-17(13,14)6-7/h7,12H,1-6H2/t7-/m0/s1
InChIKeyYFZHQVJBVSPOJB-ZETCQYMHSA-N
MW278.36 g/mol
LogP0.45
Rot. Bonds5

About 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol

3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol (PubChem CID 9389121) has the molecular formula C9H14N2O4S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol
PubChem CID9389121
Molecular FormulaC9H14N2O4S2
Molecular Weight278.36 g/mol
Exact Mass278.04
IUPAC Name3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol
SMILESO=S1(=O)CC[C@H](c2nnc(SCCCO)o2)C1
InChIInChI=1S/C9H14N2O4S2/c12-3-1-4-16-9-11-10-8(15-9)7-2-5-17(13,14)6-7/h7,12H,1-6H2/t7-/m0/s1
InChIKeyYFZHQVJBVSPOJB-ZETCQYMHSA-N
XLogP0.45
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]thiolane 1,1-dioxide
CID 9389087
5-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentan-1-ol
CID 110911807
N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388940
N-[(2R)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388932
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9388951
2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 45352371
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 9388994
(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 9389209
N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45351912
N-(3-chlorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45352394
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 124828487
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol (CID 9389121) is 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol is O=S1(=O)CC[C@H](c2nnc(SCCCO)o2)C1.
What is the InChIKey of 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol?
The InChIKey is YFZHQVJBVSPOJB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O4S2/c12-3-1-4-16-9-11-10-8(15-9)7-2-5-17(13,14)6-7/h7,12H,1-6H2/t7-/m0/s1.
What are the key properties of 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol?
3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol has a molecular weight of 278.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 9389121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).