[3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate

C22H38O8S3 — CID 22341602

IUPAC[3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(COC(=O)C(C)S)(COC(=O)C(C)S)COC(=O)C(C)S
InChIInChI=1S/C22H38O8S3/c1-6-8-9-17(7-2)21(26)30-13-22(10-27-18(23)14(3)31,11-28-19(24)15(4)32)12-29-20(25)16(5)33/h14-17,31-33H,6-13H2,1-5H3
InChIKeyQJBQWDXBPNYSLB-UHFFFAOYSA-N
MW526.74 g/mol
LogP3.32
Rot. Bonds16

About [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate

[3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate (PubChem CID 22341602) has the molecular formula C22H38O8S3 and a molecular weight of 526.74 g/mol. Its IUPAC name is [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate
PubChem CID22341602
Molecular FormulaC22H38O8S3
Molecular Weight526.74 g/mol
Exact Mass526.17
IUPAC Name[3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(COC(=O)C(C)S)(COC(=O)C(C)S)COC(=O)C(C)S
InChIInChI=1S/C22H38O8S3/c1-6-8-9-17(7-2)21(26)30-13-22(10-27-18(23)14(3)31,11-28-19(24)15(4)32)12-29-20(25)16(5)33/h14-17,31-33H,6-13H2,1-5H3
InChIKeyQJBQWDXBPNYSLB-UHFFFAOYSA-N
XLogP3.32
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate?
The IUPAC name of [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate (CID 22341602) is [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate.
What is the SMILES notation for [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate?
The canonical SMILES for [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(COC(=O)C(C)S)(COC(=O)C(C)S)COC(=O)C(C)S.
What is the InChIKey of [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate?
The InChIKey is QJBQWDXBPNYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8S3/c1-6-8-9-17(7-2)21(26)30-13-22(10-27-18(23)14(3)31,11-28-19(24)15(4)32)12-29-20(25)16(5)33/h14-17,31-33H,6-13H2,1-5H3.
What are the key properties of [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate?
[3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate has a molecular weight of 526.74 g/mol, XLogP of 3.32, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-sulfanylpropanoyloxy)-2,2-bis(2-sulfanylpropanoyloxymethyl)propyl] 2-ethylhexanoate is sourced from PubChem (CID 22341602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).