tert-butyl 3-(2-methylphenyl)sulfinylpropanoate

C14H20O3S — CID 116662500

IUPACtert-butyl 3-(2-methylphenyl)sulfinylpropanoate
SMILESCc1ccccc1S(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H20O3S/c1-11-7-5-6-8-12(11)18(16)10-9-13(15)17-14(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyLHRFYICDRRIILW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 3-(2-methylphenyl)sulfinylpropanoate

tert-butyl 3-(2-methylphenyl)sulfinylpropanoate (PubChem CID 116662500) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is tert-butyl 3-(2-methylphenyl)sulfinylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylphenyl)sulfinylpropanoate
PubChem CID116662500
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nametert-butyl 3-(2-methylphenyl)sulfinylpropanoate
SMILESCc1ccccc1S(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H20O3S/c1-11-7-5-6-8-12(11)18(16)10-9-13(15)17-14(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyLHRFYICDRRIILW-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-methylphenyl)sulfinylpropanoate
CID 61303374
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
3-(2-methylphenyl)sulfinylpropanoic acid
CID 61303171
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
CID 116662502
tert-butyl 2-(2-chlorophenyl)sulfinylacetate
CID 154977999
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
CID 138538379
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
methyl 3-(2-fluorophenyl)sulfinylpropanoate
CID 61303739
1-(2-methylphenyl)sulfinylbutan-2-one
CID 64641154
tert-butyl 3-(trifluoromethylsulfinyl)propanoate
CID 175457866
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylphenyl)sulfinylpropanoate?
The IUPAC name of tert-butyl 3-(2-methylphenyl)sulfinylpropanoate (CID 116662500) is tert-butyl 3-(2-methylphenyl)sulfinylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-methylphenyl)sulfinylpropanoate?
The canonical SMILES for tert-butyl 3-(2-methylphenyl)sulfinylpropanoate is Cc1ccccc1S(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylphenyl)sulfinylpropanoate?
The InChIKey is LHRFYICDRRIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-7-5-6-8-12(11)18(16)10-9-13(15)17-14(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylphenyl)sulfinylpropanoate?
tert-butyl 3-(2-methylphenyl)sulfinylpropanoate has a molecular weight of 268.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylphenyl)sulfinylpropanoate is sourced from PubChem (CID 116662500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).