(5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol

C5H8N2OS2 — CID 20623938

IUPAC(5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol
SMILESCCOc1nc(CS)ns1
InChIInChI=1S/C5H8N2OS2/c1-2-8-5-6-4(3-9)7-10-5/h9H,2-3H2,1H3
InChIKeyFMEBBCXSDHJPAF-UHFFFAOYSA-N
MW176.27 g/mol
LogP1.37
Rot. Bonds3

About (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol

(5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol (PubChem CID 20623938) has the molecular formula C5H8N2OS2 and a molecular weight of 176.27 g/mol. Its IUPAC name is (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol.

Molecular Properties

Compound Name(5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol
PubChem CID20623938
Molecular FormulaC5H8N2OS2
Molecular Weight176.27 g/mol
Exact Mass176.01
IUPAC Name(5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol
SMILESCCOc1nc(CS)ns1
InChIInChI=1S/C5H8N2OS2/c1-2-8-5-6-4(3-9)7-10-5/h9H,2-3H2,1H3
InChIKeyFMEBBCXSDHJPAF-UHFFFAOYSA-N
XLogP1.37
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol?
The IUPAC name of (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol (CID 20623938) is (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol.
What is the SMILES notation for (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol?
The canonical SMILES for (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol is CCOc1nc(CS)ns1.
What is the InChIKey of (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol?
The InChIKey is FMEBBCXSDHJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS2/c1-2-8-5-6-4(3-9)7-10-5/h9H,2-3H2,1H3.
What are the key properties of (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol?
(5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol has a molecular weight of 176.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-1,2,4-thiadiazol-3-yl)methanethiol is sourced from PubChem (CID 20623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).