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

C8H14N2O2S2 — CID 79682181

IUPAC3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol
SMILESCC(C)c1nsc(SCC(O)CO)n1
InChIInChI=1S/C8H14N2O2S2/c1-5(2)7-9-8(14-10-7)13-4-6(12)3-11/h5-6,11-12H,3-4H2,1-2H3
InChIKeyDXAVTFMTVLBKRN-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.11
Rot. Bonds5

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

3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol (PubChem CID 79682181) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol
PubChem CID79682181
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol
SMILESCC(C)c1nsc(SCC(O)CO)n1
InChIInChI=1S/C8H14N2O2S2/c1-5(2)7-9-8(14-10-7)13-4-6(12)3-11/h5-6,11-12H,3-4H2,1-2H3
InChIKeyDXAVTFMTVLBKRN-UHFFFAOYSA-N
XLogP1.11
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol (CID 79682181) is 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol is CC(C)c1nsc(SCC(O)CO)n1.
What is the InChIKey of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol?
The InChIKey is DXAVTFMTVLBKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-5(2)7-9-8(14-10-7)13-4-6(12)3-11/h5-6,11-12H,3-4H2,1-2H3.
What are the key properties of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol?
3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol has a molecular weight of 234.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).