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

C6H10N2O2S3 — CID 18711571

IUPAC3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
SMILESOCCCSc1nnc(SCO)s1
InChIInChI=1S/C6H10N2O2S3/c9-2-1-3-11-5-7-8-6(13-5)12-4-10/h9-10H,1-4H2
InChIKeyKUACNDAKHPLJMG-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.05
Rot. Bonds6

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

3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol (PubChem CID 18711571) has the molecular formula C6H10N2O2S3 and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
PubChem CID18711571
Molecular FormulaC6H10N2O2S3
Molecular Weight238.36 g/mol
Exact Mass237.99
IUPAC Name3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
SMILESOCCCSc1nnc(SCO)s1
InChIInChI=1S/C6H10N2O2S3/c9-2-1-3-11-5-7-8-6(13-5)12-4-10/h9-10H,1-4H2
InChIKeyKUACNDAKHPLJMG-UHFFFAOYSA-N
XLogP1.05
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol (CID 18711571) is 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol is OCCCSc1nnc(SCO)s1.
What is the InChIKey of 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
The InChIKey is KUACNDAKHPLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S3/c9-2-1-3-11-5-7-8-6(13-5)12-4-10/h9-10H,1-4H2.
What are the key properties of 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol?
3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol has a molecular weight of 238.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(hydroxymethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 18711571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).