2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate

C16H32O3S — CID 154930692

IUPAC2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate
SMILESCCC(C)(C)C(C)(C)OC(=O)C(C)(C)OSC(C)(C)C
InChIInChI=1S/C16H32O3S/c1-11-14(5,6)16(9,10)18-12(17)15(7,8)19-20-13(2,3)4/h11H2,1-10H3
InChIKeyTUKYXUSNPHSKEX-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.99
Rot. Bonds6

About 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate

2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate (PubChem CID 154930692) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate.

Molecular Properties

Compound Name2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate
PubChem CID154930692
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Name2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate
SMILESCCC(C)(C)C(C)(C)OC(=O)C(C)(C)OSC(C)(C)C
InChIInChI=1S/C16H32O3S/c1-11-14(5,6)16(9,10)18-12(17)15(7,8)19-20-13(2,3)4/h11H2,1-10H3
InChIKeyTUKYXUSNPHSKEX-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate
CID 123226965
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
2-methylbutan-2-yl 2-ethyl-2-(2-methylbutan-2-yl)hexanoate
CID 174738645
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
2-methylbutan-2-yl carbonochloridate
CID 15051328
2,2-dimethylpropanoyloxysulfanyl 2,2-dimethylpropanoate
CID 54093777
butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152
2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate
CID 139915945
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate?
The IUPAC name of 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate (CID 154930692) is 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate.
What is the SMILES notation for 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate?
The canonical SMILES for 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate is CCC(C)(C)C(C)(C)OC(=O)C(C)(C)OSC(C)(C)C.
What is the InChIKey of 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate?
The InChIKey is TUKYXUSNPHSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-11-14(5,6)16(9,10)18-12(17)15(7,8)19-20-13(2,3)4/h11H2,1-10H3.
What are the key properties of 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate?
2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate has a molecular weight of 304.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylpentan-2-yl 2-tert-butylsulfanyloxy-2-methylpropanoate is sourced from PubChem (CID 154930692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).