[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate

C11H20O4S2 — CID 19743124

IUPAC[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
SMILESCC(C)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C11H20O4S2/c1-11(2,7-14-9(12)3-5-16)8-15-10(13)4-6-17/h16-17H,3-8H2,1-2H3
InChIKeyIPSFAMBYWXRLSE-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.74
Rot. Bonds8

About [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate

[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate (PubChem CID 19743124) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
PubChem CID19743124
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
SMILESCC(C)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C11H20O4S2/c1-11(2,7-14-9(12)3-5-16)8-15-10(13)4-6-17/h16-17H,3-8H2,1-2H3
InChIKeyIPSFAMBYWXRLSE-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
CID 3017743
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148
[2-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
CID 160575600

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate?
The IUPAC name of [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate (CID 19743124) is [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate?
The canonical SMILES for [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate is CC(C)(COC(=O)CCS)COC(=O)CCS.
What is the InChIKey of [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate?
The InChIKey is IPSFAMBYWXRLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-11(2,7-14-9(12)3-5-16)8-15-10(13)4-6-17/h16-17H,3-8H2,1-2H3.
What are the key properties of [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate?
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate has a molecular weight of 280.41 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 19743124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).