2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate

C19H27FO4S — CID 59581106

IUPAC2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2c(cc1F)OCCO2
InChIInChI=1S/C19H27FO4S/c1-3-5-6-14(4-2)13-24-19(21)7-10-25-18-12-17-16(11-15(18)20)22-8-9-23-17/h11-12,14H,3-10,13H2,1-2H3
InChIKeyLEAKKABHFGYKBR-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.84
Rot. Bonds10

About 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate

2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate (PubChem CID 59581106) has the molecular formula C19H27FO4S and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
PubChem CID59581106
Molecular FormulaC19H27FO4S
Molecular Weight370.49 g/mol
Exact Mass370.16
IUPAC Name2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc2c(cc1F)OCCO2
InChIInChI=1S/C19H27FO4S/c1-3-5-6-14(4-2)13-24-19(21)7-10-25-18-12-17-16(11-15(18)20)22-8-9-23-17/h11-12,14H,3-10,13H2,1-2H3
InChIKeyLEAKKABHFGYKBR-UHFFFAOYSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
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-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
CID 168898247
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
2-ethylhexyl 4-methylpentanoate
CID 134988368
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
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-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate (CID 59581106) is 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1cc2c(cc1F)OCCO2.
What is the InChIKey of 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate?
The InChIKey is LEAKKABHFGYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO4S/c1-3-5-6-14(4-2)13-24-19(21)7-10-25-18-12-17-16(11-15(18)20)22-8-9-23-17/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate has a molecular weight of 370.49 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 59581106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).