(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate

C14H18O4S — CID 94867556

IUPAC(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccc(C(=O)OCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O4S/c1-14(2,3)12(15)9-18-13(16)10-5-7-11(8-6-10)19(4)17/h5-8H,9H2,1-4H3/t19-/m0/s1
InChIKeyBSXOIUYBJMJKDC-IBGZPJMESA-N
MW282.36 g/mol
LogP2.20
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate

(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate (PubChem CID 94867556) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
PubChem CID94867556
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccc(C(=O)OCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O4S/c1-14(2,3)12(15)9-18-13(16)10-5-7-11(8-6-10)19(4)17/h5-8H,9H2,1-4H3/t19-/m0/s1
InChIKeyBSXOIUYBJMJKDC-IBGZPJMESA-N
XLogP2.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
methyl 4-methylsulfinylbenzoate
CID 14089753
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
[2-(2-bromoanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368314
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
(3,3-dimethyl-2-oxobutyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1214266
(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741006
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4271692
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3518307
(3,3-dimethyl-2-oxobutyl) 4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19646226

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate (CID 94867556) is (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate is C[S@](=O)c1ccc(C(=O)OCC(=O)C(C)(C)C)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate?
The InChIKey is BSXOIUYBJMJKDC-IBGZPJMESA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2,3)12(15)9-18-13(16)10-5-7-11(8-6-10)19(4)17/h5-8H,9H2,1-4H3/t19-/m0/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate?
(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate has a molecular weight of 282.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 94867556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).