2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate

C31H52O4S2 — CID 54506845

IUPAC2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSCc1c(C)cc(C)c(CSCC(=O)OCC(CC)CCCC)c1C
InChIInChI=1S/C31H52O4S2/c1-8-12-14-26(10-3)17-34-30(32)21-36-19-28-23(5)16-24(6)29(25(28)7)20-37-22-31(33)35-18-27(11-4)15-13-9-2/h16,26-27H,8-15,17-22H2,1-7H3
InChIKeyZSYGVFNTAPWWEY-UHFFFAOYSA-N
MW552.89 g/mol
LogP8.60
Rot. Bonds20

About 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate

2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate (PubChem CID 54506845) has the molecular formula C31H52O4S2 and a molecular weight of 552.89 g/mol. Its IUPAC name is 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate
PubChem CID54506845
Molecular FormulaC31H52O4S2
Molecular Weight552.89 g/mol
Exact Mass552.33
IUPAC Name2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSCc1c(C)cc(C)c(CSCC(=O)OCC(CC)CCCC)c1C
InChIInChI=1S/C31H52O4S2/c1-8-12-14-26(10-3)17-34-30(32)21-36-19-28-23(5)16-24(6)29(25(28)7)20-37-22-31(33)35-18-27(11-4)15-13-9-2/h16,26-27H,8-15,17-22H2,1-7H3
InChIKeyZSYGVFNTAPWWEY-UHFFFAOYSA-N
XLogP8.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate?
The IUPAC name of 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate (CID 54506845) is 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate?
The canonical SMILES for 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate is CCCCC(CC)COC(=O)CSCc1c(C)cc(C)c(CSCC(=O)OCC(CC)CCCC)c1C.
What is the InChIKey of 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate?
The InChIKey is ZSYGVFNTAPWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4S2/c1-8-12-14-26(10-3)17-34-30(32)21-36-19-28-23(5)16-24(6)29(25(28)7)20-37-22-31(33)35-18-27(11-4)15-13-9-2/h16,26-27H,8-15,17-22H2,1-7H3.
What are the key properties of 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate?
2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate has a molecular weight of 552.89 g/mol, XLogP of 8.60, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[[3-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]acetate is sourced from PubChem (CID 54506845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).