tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate

C9H15N3O2S2 — CID 116687511

IUPACtert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1nnc(N)s1
InChIInChI=1S/C9H15N3O2S2/c1-9(2,3)14-7(13)5-15-4-6-11-12-8(10)16-6/h4-5H2,1-3H3,(H2,10,12)
InChIKeyYHHHSDTZPDISBA-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate

tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate (PubChem CID 116687511) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate
PubChem CID116687511
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Nametert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSCc1nnc(N)s1
InChIInChI=1S/C9H15N3O2S2/c1-9(2,3)14-7(13)5-15-4-6-11-12-8(10)16-6/h4-5H2,1-3H3,(H2,10,12)
InChIKeyYHHHSDTZPDISBA-UHFFFAOYSA-N
XLogP1.70
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 116686654
5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-amine
CID 80608941
tert-butyl 2-[(5-hydrazinylpyrazin-2-yl)methylsulfanyl]acetate
CID 103062127
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate
CID 80613950
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl 2-[2-(4-aminopyrazol-1-yl)ethylsulfanyl]acetate
CID 116686914
tert-butyl 2-[(5-amino-2-methoxyphenyl)methylsulfanyl]acetate
CID 116686926
tert-butyl 2-[2-(3-aminopyrazol-1-yl)ethylsulfanyl]acetate
CID 116686891
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
tert-butyl 2-(1-tert-butyltetrazol-5-yl)sulfanylacetate
CID 47124210
tert-butyl 2-(2-amino-1,3-thiazol-5-yl)acetate
CID 133058846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate (CID 116687511) is tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate is CC(C)(C)OC(=O)CSCc1nnc(N)s1.
What is the InChIKey of tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate?
The InChIKey is YHHHSDTZPDISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-9(2,3)14-7(13)5-15-4-6-11-12-8(10)16-6/h4-5H2,1-3H3,(H2,10,12).
What are the key properties of tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate?
tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate has a molecular weight of 261.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]acetate is sourced from PubChem (CID 116687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).