2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate

C24H32O2S2 — CID 130345015

IUPAC2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(-c2ccccc2)c(SC)c1
InChIInChI=1S/C24H32O2S2/c1-4-6-10-19(5-2)18-26-24(25)15-16-28-21-13-14-22(23(17-21)27-3)20-11-8-7-9-12-20/h7-9,11-14,17,19H,4-6,10,15-16,18H2,1-3H3
InChIKeyOHFUGKWHLMKBLK-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.32
Rot. Bonds12

About 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate

2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate (PubChem CID 130345015) has the molecular formula C24H32O2S2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
PubChem CID130345015
Molecular FormulaC24H32O2S2
Molecular Weight416.65 g/mol
Exact Mass416.18
IUPAC Name2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(-c2ccccc2)c(SC)c1
InChIInChI=1S/C24H32O2S2/c1-4-6-10-19(5-2)18-26-24(25)15-16-28-21-13-14-22(23(17-21)27-3)20-11-8-7-9-12-20/h7-9,11-14,17,19H,4-6,10,15-16,18H2,1-3H3
InChIKeyOHFUGKWHLMKBLK-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-propan-2-ylhexyl 3-(4-iodo-3-methylsulfanylphenyl)sulfanylpropanoate
CID 130358082
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
CID 165340867
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate (CID 130345015) is 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1ccc(-c2ccccc2)c(SC)c1.
What is the InChIKey of 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate?
The InChIKey is OHFUGKWHLMKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2S2/c1-4-6-10-19(5-2)18-26-24(25)15-16-28-21-13-14-22(23(17-21)27-3)20-11-8-7-9-12-20/h7-9,11-14,17,19H,4-6,10,15-16,18H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate?
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate has a molecular weight of 416.65 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate is sourced from PubChem (CID 130345015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).