O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate

C8H13N3OS2 — CID 141438698

IUPACO-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate
SMILESCCCCOC(=S)Cc1nnc(N)s1
InChIInChI=1S/C8H13N3OS2/c1-2-3-4-12-7(13)5-6-10-11-8(9)14-6/h2-5H2,1H3,(H2,9,11)
InChIKeySAPYINBXAVUDKK-UHFFFAOYSA-N
MW231.35 g/mol
LogP1.81
Rot. Bonds5

About O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate

O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate (PubChem CID 141438698) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate.

Molecular Properties

Compound NameO-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate
PubChem CID141438698
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC NameO-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate
SMILESCCCCOC(=S)Cc1nnc(N)s1
InChIInChI=1S/C8H13N3OS2/c1-2-3-4-12-7(13)5-6-10-11-8(9)14-6/h2-5H2,1H3,(H2,9,11)
InChIKeySAPYINBXAVUDKK-UHFFFAOYSA-N
XLogP1.81
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(heptoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80609028
5-(hexoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608321
5-(ethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 4291741
5-[4-(5-ethyl-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine
CID 123706975
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
O-pentyl 2-iodoethanethioate
CID 151323830
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
CID 54474128
bis(butoxymethanedithioate);palladium(2+)
CID 141393221
6-amino-4-butoxy-1,3,5-thiadiazine-2-thione
CID 15681566

Frequently Asked Questions

What is the IUPAC name of O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate?
The IUPAC name of O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate (CID 141438698) is O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate.
What is the SMILES notation for O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate?
The canonical SMILES for O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate is CCCCOC(=S)Cc1nnc(N)s1.
What is the InChIKey of O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate?
The InChIKey is SAPYINBXAVUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-2-3-4-12-7(13)5-6-10-11-8(9)14-6/h2-5H2,1H3,(H2,9,11).
What are the key properties of O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate?
O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate has a molecular weight of 231.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)ethanethioate is sourced from PubChem (CID 141438698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).