2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate

C21H33ClO4S — CID 155339755

IUPAC2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(Cl)c(OCCCOC)c1
InChIInChI=1S/C21H33ClO4S/c1-4-6-8-17(5-2)16-26-21(23)11-14-27-18-9-10-19(22)20(15-18)25-13-7-12-24-3/h9-10,15,17H,4-8,11-14,16H2,1-3H3
InChIKeyWRSNSMWHQOHBJO-UHFFFAOYSA-N
MW417.01 g/mol
LogP6.00
Rot. Bonds15

About 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate

2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate (PubChem CID 155339755) has the molecular formula C21H33ClO4S and a molecular weight of 417.01 g/mol. Its IUPAC name is 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
PubChem CID155339755
Molecular FormulaC21H33ClO4S
Molecular Weight417.01 g/mol
Exact Mass416.18
IUPAC Name2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(Cl)c(OCCCOC)c1
InChIInChI=1S/C21H33ClO4S/c1-4-6-8-17(5-2)16-26-21(23)11-14-27-18-9-10-19(22)20(15-18)25-13-7-12-24-3/h9-10,15,17H,4-8,11-14,16H2,1-3H3
InChIKeyWRSNSMWHQOHBJO-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.01
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
CID 155339816
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706197
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
[(2R)-2-ethylhexyl] 2-(2,4-dichlorophenoxy)acetate
CID 86308559
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl butanoate;2-methoxyethanol
CID 174874181
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate (CID 155339755) is 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1ccc(Cl)c(OCCCOC)c1.
What is the InChIKey of 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate?
The InChIKey is WRSNSMWHQOHBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO4S/c1-4-6-8-17(5-2)16-26-21(23)11-14-27-18-9-10-19(22)20(15-18)25-13-7-12-24-3/h9-10,15,17H,4-8,11-14,16H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate?
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate has a molecular weight of 417.01 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 155339755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).