tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate

C17H24O3S — CID 116687390

IUPACtert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
SMILESCc1cc(C)c(C(=O)CSCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H24O3S/c1-11-7-12(2)16(13(3)8-11)14(18)9-21-10-15(19)20-17(4,5)6/h7-8H,9-10H2,1-6H3
InChIKeyNACGANSJJQHWDA-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate

tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate (PubChem CID 116687390) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
PubChem CID116687390
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Nametert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
SMILESCc1cc(C)c(C(=O)CSCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H24O3S/c1-11-7-12(2)16(13(3)8-11)14(18)9-21-10-15(19)20-17(4,5)6/h7-8H,9-10H2,1-6H3
InChIKeyNACGANSJJQHWDA-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid
CID 11473625
2-(Carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid
CID 11223158
2-Mesityl-2-oxoethyl thiocyanate
CID 4920121
1-(4-Fluorophenyl)-3-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]-1-propanone
CID 3459923
S-ethyl 2,4,6-triethylbenzenecarbothioate
CID 12455544
S-(trimethylsilylmethyl) 2,4,6-triethylbenzenecarbothioate
CID 12455550
methyl 2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]sulfanylacetate
CID 89811297
Ethyl 3-(2,6-dimethylbenzoyl)sulfanylpropanoate
CID 122700293
Methyl 3-[3-(3-methoxy-3-oxopropyl)sulfanyl-1,4-dioxonaphthalen-2-yl]sulfanylpropanoate
CID 76327690
1-(2,4-Dimethylphenyl)-2-ethylsulfanyl-2,2-difluoroethanone
CID 53703166
S-(2-ethoxyethyl) 4-ethyl-3-fluoro-5-methylbenzenecarbothioate
CID 88590978
[2-(2,4-Dimethylphenyl)-2-oxoethyl]-dimethylsulfanium bromide
CID 24192766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate (CID 116687390) is tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate is Cc1cc(C)c(C(=O)CSCC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate?
The InChIKey is NACGANSJJQHWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-11-7-12(2)16(13(3)8-11)14(18)9-21-10-15(19)20-17(4,5)6/h7-8H,9-10H2,1-6H3.
What are the key properties of tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate?
tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate has a molecular weight of 308.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate is sourced from PubChem (CID 116687390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).