1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate

C12H22O4S2 — CID 87208310

IUPAC1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
SMILESCCCC(OC(=O)C(C)(C)S)OC(=O)C(C)(C)S
InChIInChI=1S/C12H22O4S2/c1-6-7-8(15-9(13)11(2,3)17)16-10(14)12(4,5)18/h8,17-18H,6-7H2,1-5H3
InChIKeyILVWNAMWRGLVJO-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate

1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate (PubChem CID 87208310) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
PubChem CID87208310
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
SMILESCCCC(OC(=O)C(C)(C)S)OC(=O)C(C)(C)S
InChIInChI=1S/C12H22O4S2/c1-6-7-8(15-9(13)11(2,3)17)16-10(14)12(4,5)18/h8,17-18H,6-7H2,1-5H3
InChIKeyILVWNAMWRGLVJO-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate?
The IUPAC name of 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate (CID 87208310) is 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate is CCCC(OC(=O)C(C)(C)S)OC(=O)C(C)(C)S.
What is the InChIKey of 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate?
The InChIKey is ILVWNAMWRGLVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-6-7-8(15-9(13)11(2,3)17)16-10(14)12(4,5)18/h8,17-18H,6-7H2,1-5H3.
What are the key properties of 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate?
1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate has a molecular weight of 294.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 87208310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).