3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol

C6H10N2O2S3 — CID 78912038

IUPAC3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
SMILESCSc1nnc(SCC(O)CO)s1
InChIInChI=1S/C6H10N2O2S3/c1-11-5-7-8-6(13-5)12-3-4(10)2-9/h4,9-10H,2-3H2,1H3
InChIKeyIYIPYMBMYCYWEJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP0.71
Rot. Bonds5

About 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol

3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol (PubChem CID 78912038) has the molecular formula C6H10N2O2S3 and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
PubChem CID78912038
Molecular FormulaC6H10N2O2S3
Molecular Weight238.36 g/mol
Exact Mass237.99
IUPAC Name3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
SMILESCSc1nnc(SCC(O)CO)s1
InChIInChI=1S/C6H10N2O2S3/c1-11-5-7-8-6(13-5)12-3-4(10)2-9/h4,9-10H,2-3H2,1H3
InChIKeyIYIPYMBMYCYWEJ-UHFFFAOYSA-N
XLogP0.71
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol (CID 78912038) is 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol is CSc1nnc(SCC(O)CO)s1.
What is the InChIKey of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
The InChIKey is IYIPYMBMYCYWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S3/c1-11-5-7-8-6(13-5)12-3-4(10)2-9/h4,9-10H,2-3H2,1H3.
What are the key properties of 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol?
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol has a molecular weight of 238.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 78912038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).