[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate

C13H24O4S — CID 88860865

IUPAC[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)COC(=O)CCS
InChIInChI=1S/C13H24O4S/c1-5-13(3,4)12(15)17-9-10(2)8-16-11(14)6-7-18/h10,18H,5-9H2,1-4H3
InChIKeyGKCWUIFUVWCDPO-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.46
Rot. Bonds8

About [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate

[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate (PubChem CID 88860865) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate
PubChem CID88860865
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)COC(=O)CCS
InChIInChI=1S/C13H24O4S/c1-5-13(3,4)12(15)17-9-10(2)8-16-11(14)6-7-18/h10,18H,5-9H2,1-4H3
InChIKeyGKCWUIFUVWCDPO-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate
CID 58545326
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
2-ethoxypropyl 2,2-dimethylbutanoate
CID 177277307
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
ethyl 3-sulfanylpropanoate
CID 21625
2-methylpropoxymethyl 2,2-dimethylbutanoate
CID 59445769
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
(3-hydroxy-2-methoxypropyl) 2,2-dimethylbutanoate
CID 134215746
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate (CID 88860865) is [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)COC(=O)CCS.
What is the InChIKey of [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate?
The InChIKey is GKCWUIFUVWCDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-13(3,4)12(15)17-9-10(2)8-16-11(14)6-7-18/h10,18H,5-9H2,1-4H3.
What are the key properties of [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate?
[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 88860865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).