2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid

C8H12N2O3S2 — CID 172800971

IUPAC2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1nnc(C2CCC2)s1
InChIInChI=1S/C8H12N2O3S2/c11-15(12,13)5-4-7-9-10-8(14-7)6-2-1-3-6/h6H,1-5H2,(H,11,12,13)
InChIKeyQVXKASPOWZSODW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.24
Rot. Bonds4

About 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid

2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid (PubChem CID 172800971) has the molecular formula C8H12N2O3S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid
PubChem CID172800971
Molecular FormulaC8H12N2O3S2
Molecular Weight248.33 g/mol
Exact Mass248.03
IUPAC Name2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1nnc(C2CCC2)s1
InChIInChI=1S/C8H12N2O3S2/c11-15(12,13)5-4-7-9-10-8(14-7)6-2-1-3-6/h6H,1-5H2,(H,11,12,13)
InChIKeyQVXKASPOWZSODW-UHFFFAOYSA-N
XLogP1.24
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-5-(cyclobutylsulfonylmethyl)-1,3,4-thiadiazole
CID 167854338
[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 115046104
3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methylamino]-N,N-dimethylazetidine-1-sulfonamide
CID 167872663
3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114226756
2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80596034
2-bromo-5-cycloheptyl-1,3,4-thiadiazole
CID 63383342
2-[5-(2-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107185489
2-chloro-5-cycloheptyl-1,3,4-thiadiazole
CID 63386353
N-cyclohexyl-4-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 30864319
N-[(5-cyclobutyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 167918114
N-methyl-2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80595699
[(2S,5R)-2-[5-[2-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761046

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid?
The IUPAC name of 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid (CID 172800971) is 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid?
The canonical SMILES for 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid is O=S(=O)(O)CCc1nnc(C2CCC2)s1.
What is the InChIKey of 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid?
The InChIKey is QVXKASPOWZSODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S2/c11-15(12,13)5-4-7-9-10-8(14-7)6-2-1-3-6/h6H,1-5H2,(H,11,12,13).
What are the key properties of 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid?
2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid has a molecular weight of 248.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid is sourced from PubChem (CID 172800971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).