1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol

C9H17N3O2S3 — CID 113317904

IUPAC1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
SMILESCOCCNCC(O)CSc1nnc(SC)s1
InChIInChI=1S/C9H17N3O2S3/c1-14-4-3-10-5-7(13)6-16-9-12-11-8(15-2)17-9/h7,10,13H,3-6H2,1-2H3
InChIKeyXQSMAVAQOWAWAA-UHFFFAOYSA-N
MW295.46 g/mol
LogP0.95
Rot. Bonds9

About 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol

1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol (PubChem CID 113317904) has the molecular formula C9H17N3O2S3 and a molecular weight of 295.46 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
PubChem CID113317904
Molecular FormulaC9H17N3O2S3
Molecular Weight295.46 g/mol
Exact Mass295.05
IUPAC Name1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
SMILESCOCCNCC(O)CSc1nnc(SC)s1
InChIInChI=1S/C9H17N3O2S3/c1-14-4-3-10-5-7(13)6-16-9-12-11-8(15-2)17-9/h7,10,13H,3-6H2,1-2H3
InChIKeyXQSMAVAQOWAWAA-UHFFFAOYSA-N
XLogP0.95
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol (CID 113317904) is 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol is COCCNCC(O)CSc1nnc(SC)s1.
What is the InChIKey of 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
The InChIKey is XQSMAVAQOWAWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S3/c1-14-4-3-10-5-7(13)6-16-9-12-11-8(15-2)17-9/h7,10,13H,3-6H2,1-2H3.
What are the key properties of 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol?
1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol has a molecular weight of 295.46 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 113317904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).