3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate

C20H42O2S — CID 146492353

IUPAC3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)S(C)(C)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H42O2S/c1-16(2)23(10,11)14-12-13-22-17(21)20(9,19(6,7)8)15-18(3,4)5/h16H,12-15H2,1-11H3
InChIKeyZDGYUIWATJQLFU-UHFFFAOYSA-N
MW346.62 g/mol
LogP5.88
Rot. Bonds7

About 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate

3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 146492353) has the molecular formula C20H42O2S and a molecular weight of 346.62 g/mol. Its IUPAC name is 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID146492353
Molecular FormulaC20H42O2S
Molecular Weight346.62 g/mol
Exact Mass346.29
IUPAC Name3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)S(C)(C)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H42O2S/c1-16(2)23(10,11)14-12-13-22-17(21)20(9,19(6,7)8)15-18(3,4)5/h16H,12-15H2,1-11H3
InChIKeyZDGYUIWATJQLFU-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123320535
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348646
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123936375
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
CID 146951884
CID 163589043
CID 163589043
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 146492353) is 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)S(C)(C)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is ZDGYUIWATJQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2S/c1-16(2)23(10,11)14-12-13-22-17(21)20(9,19(6,7)8)15-18(3,4)5/h16H,12-15H2,1-11H3.
What are the key properties of 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 346.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 146492353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).