tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate

C10H16N2O2S2 — CID 116662600

IUPACtert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate
SMILESCc1nsc(SCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H16N2O2S2/c1-7-11-9(16-12-7)15-6-5-8(13)14-10(2,3)4/h5-6H2,1-4H3
InChIKeyFGYMKMQKTXYQNP-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate

tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate (PubChem CID 116662600) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate
PubChem CID116662600
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Nametert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate
SMILESCc1nsc(SCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H16N2O2S2/c1-7-11-9(16-12-7)15-6-5-8(13)14-10(2,3)4/h5-6H2,1-4H3
InChIKeyFGYMKMQKTXYQNP-UHFFFAOYSA-N
XLogP2.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dimethyl-1-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]butan-2-ol
CID 114496347
tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
CID 176669132
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345287
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
CID 113227654
ditert-butyl pentanedioate
CID 3016405
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
CID 107304548
tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate
CID 100710080
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid
CID 90907605
tert-butyl 7-[[2-(dimethylcarbamoyl)-5-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]heptanoate
CID 19370917
ethyl 2-[[5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]acetate
CID 23760788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate (CID 116662600) is tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate is Cc1nsc(SCCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate?
The InChIKey is FGYMKMQKTXYQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-7-11-9(16-12-7)15-6-5-8(13)14-10(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate?
tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate has a molecular weight of 260.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 116662600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).