1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol

C7H12N2S2 — CID 139359275

IUPAC1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol
SMILESCC(C)c1nc(C(C)S)ns1
InChIInChI=1S/C7H12N2S2/c1-4(2)7-8-6(5(3)10)9-11-7/h4-5,10H,1-3H3
InChIKeyCHTCYPREZHFAFD-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.65
Rot. Bonds2

About 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol

1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol (PubChem CID 139359275) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol.

Molecular Properties

Compound Name1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol
PubChem CID139359275
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol
SMILESCC(C)c1nc(C(C)S)ns1
InChIInChI=1S/C7H12N2S2/c1-4(2)7-8-6(5(3)10)9-11-7/h4-5,10H,1-3H3
InChIKeyCHTCYPREZHFAFD-UHFFFAOYSA-N
XLogP2.65
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol?
The IUPAC name of 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol (CID 139359275) is 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol.
What is the SMILES notation for 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol?
The canonical SMILES for 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol is CC(C)c1nc(C(C)S)ns1.
What is the InChIKey of 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol?
The InChIKey is CHTCYPREZHFAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-4(2)7-8-6(5(3)10)9-11-7/h4-5,10H,1-3H3.
What are the key properties of 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol?
1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol has a molecular weight of 188.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-1,2,4-thiadiazol-3-yl)ethanethiol is sourced from PubChem (CID 139359275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).