1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate

C11H20O4S2 — CID 141087939

IUPAC1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
SMILESCCC(OC(=O)C(C)CS)OC(=O)C(C)CS
InChIInChI=1S/C11H20O4S2/c1-4-9(14-10(12)7(2)5-16)15-11(13)8(3)6-17/h7-9,16-17H,4-6H2,1-3H3
InChIKeySDXBYFVMHPTUHX-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.94
Rot. Bonds7

About 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate

1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate (PubChem CID 141087939) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Name1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
PubChem CID141087939
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
SMILESCCC(OC(=O)C(C)CS)OC(=O)C(C)CS
InChIInChI=1S/C11H20O4S2/c1-4-9(14-10(12)7(2)5-16)15-11(13)8(3)6-17/h7-9,16-17H,4-6H2,1-3H3
InChIKeySDXBYFVMHPTUHX-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.94
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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Related Compounds

[dimethyl-(2-methyl-3-sulfanylpropanoyl)oxystannyl] 2-methyl-3-sulfanylpropanoate
CID 139617493
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655200
methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
CID 150398579
butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
CID 87459895
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
2-methylpentan-3-yl 2-methylbutanoate
CID 118880075
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-methylbutanoate
CID 90336510
[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate?
The IUPAC name of 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate (CID 141087939) is 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate?
The canonical SMILES for 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate is CCC(OC(=O)C(C)CS)OC(=O)C(C)CS.
What is the InChIKey of 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate?
The InChIKey is SDXBYFVMHPTUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-4-9(14-10(12)7(2)5-16)15-11(13)8(3)6-17/h7-9,16-17H,4-6H2,1-3H3.
What are the key properties of 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate?
1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate has a molecular weight of 280.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 141087939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).