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

C12H17NO4S2 — CID 170098517

IUPAC2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
SMILESCCCCS(=O)NC1(c2sccc2C(=O)O)COC1
InChIInChI=1S/C12H17NO4S2/c1-2-3-6-19(16)13-12(7-17-8-12)10-9(11(14)15)4-5-18-10/h4-5,13H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyROVOXGKJZKPHKB-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.73
Rot. Bonds7

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

2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid (PubChem CID 170098517) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
PubChem CID170098517
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
SMILESCCCCS(=O)NC1(c2sccc2C(=O)O)COC1
InChIInChI=1S/C12H17NO4S2/c1-2-3-6-19(16)13-12(7-17-8-12)10-9(11(14)15)4-5-18-10/h4-5,13H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyROVOXGKJZKPHKB-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid (CID 170098517) is 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid is CCCCS(=O)NC1(c2sccc2C(=O)O)COC1.
What is the InChIKey of 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
The InChIKey is ROVOXGKJZKPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-2-3-6-19(16)13-12(7-17-8-12)10-9(11(14)15)4-5-18-10/h4-5,13H,2-3,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid?
2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 170098517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).