propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate

C15H23NO3S — CID 77434716

IUPACpropan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CNS(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-11(2)19-14(17)13-8-6-12(7-9-13)10-16-20(18)15(3,4)5/h6-9,11,16H,10H2,1-5H3
InChIKeyBXNIKGMUKWSKGO-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.80
Rot. Bonds5

About propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate

propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate (PubChem CID 77434716) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate
PubChem CID77434716
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namepropan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CNS(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-11(2)19-14(17)13-8-6-12(7-9-13)10-16-20(18)15(3,4)5/h6-9,11,16H,10H2,1-5H3
InChIKeyBXNIKGMUKWSKGO-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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propan-2-yl 4-(methylsulfanylmethyl)benzoate
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CID 54602710
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630
propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate?
The IUPAC name of propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate (CID 77434716) is propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate is CC(C)OC(=O)c1ccc(CNS(=O)C(C)(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate?
The InChIKey is BXNIKGMUKWSKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(2)19-14(17)13-8-6-12(7-9-13)10-16-20(18)15(3,4)5/h6-9,11,16H,10H2,1-5H3.
What are the key properties of propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate?
propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate has a molecular weight of 297.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(tert-butylsulfinylamino)methyl]benzoate is sourced from PubChem (CID 77434716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).