tert-butyl 3-thiophen-2-ylsulfonylpropanoate

C11H16O4S2 — CID 116662446

IUPACtert-butyl 3-thiophen-2-ylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)c1cccs1
InChIInChI=1S/C11H16O4S2/c1-11(2,3)15-9(12)6-8-17(13,14)10-5-4-7-16-10/h4-5,7H,6,8H2,1-3H3
InChIKeyXVIWQTSWIKYXNS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl 3-thiophen-2-ylsulfonylpropanoate

tert-butyl 3-thiophen-2-ylsulfonylpropanoate (PubChem CID 116662446) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 3-thiophen-2-ylsulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-thiophen-2-ylsulfonylpropanoate
PubChem CID116662446
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Nametert-butyl 3-thiophen-2-ylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)c1cccs1
InChIInChI=1S/C11H16O4S2/c1-11(2,3)15-9(12)6-8-17(13,14)10-5-4-7-16-10/h4-5,7H,6,8H2,1-3H3
InChIKeyXVIWQTSWIKYXNS-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(thiophen-2-ylamino)acetate
CID 57324703
tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate
CID 158181503
2-thiophen-2-ylsulfonylethyl 2-methylprop-2-enoate
CID 171762676
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485
2-thiophen-2-ylsulfonylethanesulfonyl chloride
CID 12513886
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 106931658
2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one
CID 163973483
tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
CID 116662472
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
The IUPAC name of tert-butyl 3-thiophen-2-ylsulfonylpropanoate (CID 116662446) is tert-butyl 3-thiophen-2-ylsulfonylpropanoate.
What is the SMILES notation for tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
The canonical SMILES for tert-butyl 3-thiophen-2-ylsulfonylpropanoate is CC(C)(C)OC(=O)CCS(=O)(=O)c1cccs1.
What is the InChIKey of tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
The InChIKey is XVIWQTSWIKYXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S2/c1-11(2,3)15-9(12)6-8-17(13,14)10-5-4-7-16-10/h4-5,7H,6,8H2,1-3H3.
What are the key properties of tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
tert-butyl 3-thiophen-2-ylsulfonylpropanoate has a molecular weight of 276.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-thiophen-2-ylsulfonylpropanoate is sourced from PubChem (CID 116662446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).