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

C7H13N3O2S2 — CID 79822181

IUPAC3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
SMILESCN(C)c1nnc(SCC(O)CO)s1
InChIInChI=1S/C7H13N3O2S2/c1-10(2)6-8-9-7(14-6)13-4-5(12)3-11/h5,11-12H,3-4H2,1-2H3
InChIKeyWCAJGPVFJZZYCE-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.05
Rot. Bonds5

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

3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol (PubChem CID 79822181) has the molecular formula C7H13N3O2S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
PubChem CID79822181
Molecular FormulaC7H13N3O2S2
Molecular Weight235.33 g/mol
Exact Mass235.04
IUPAC Name3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
SMILESCN(C)c1nnc(SCC(O)CO)s1
InChIInChI=1S/C7H13N3O2S2/c1-10(2)6-8-9-7(14-6)13-4-5(12)3-11/h5,11-12H,3-4H2,1-2H3
InChIKeyWCAJGPVFJZZYCE-UHFFFAOYSA-N
XLogP0.05
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol (CID 79822181) is 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol is CN(C)c1nnc(SCC(O)CO)s1.
What is the InChIKey of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
The InChIKey is WCAJGPVFJZZYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S2/c1-10(2)6-8-9-7(14-6)13-4-5(12)3-11/h5,11-12H,3-4H2,1-2H3.
What are the key properties of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol?
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol has a molecular weight of 235.33 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 79822181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).