2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid

C12H17NO4S2 — CID 169025877

IUPAC2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
SMILESCC(C)(C)S(=O)NC1(c2sccc2C(=O)O)COC1
InChIInChI=1S/C12H17NO4S2/c1-11(2,3)19(16)13-12(6-17-7-12)9-8(10(14)15)4-5-18-9/h4-5,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyDIRJBWWSUJOQJW-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.72
Rot. Bonds4

About 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid

2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid (PubChem CID 169025877) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
PubChem CID169025877
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
SMILESCC(C)(C)S(=O)NC1(c2sccc2C(=O)O)COC1
InChIInChI=1S/C12H17NO4S2/c1-11(2,3)19(16)13-12(6-17-7-12)9-8(10(14)15)4-5-18-9/h4-5,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyDIRJBWWSUJOQJW-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
CID 170098517
N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 86673868
2-(1-hydroxy-2,4,4-trimethylcyclohexyl)thiophene-3-carboxylic acid
CID 107432456
2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid
CID 107432346
2-(2-ethyl-1-hydroxycyclopentyl)thiophene-3-carboxylic acid
CID 107432612
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 66475692
2-(3-hydroxy-1-methylpiperidin-3-yl)thiophene-3-carboxylic acid
CID 107432478
2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid
CID 107432277
2-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 102744842
2-(2-cyclohexyl-1-hydroxycyclohexyl)thiophene-3-carboxylic acid
CID 107431950
2-(1-hydroxy-2,3-dihydroinden-1-yl)thiophene-3-carboxylic acid
CID 107431968
2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 113457894

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid (CID 169025877) is 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid is CC(C)(C)S(=O)NC1(c2sccc2C(=O)O)COC1.
What is the InChIKey of 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
The InChIKey is DIRJBWWSUJOQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-11(2,3)19(16)13-12(6-17-7-12)9-8(10(14)15)4-5-18-9/h4-5,13H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 169025877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).