ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate

C20H22O2S — CID 143248362

IUPACethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
SMILESCCOC(=O)CC1CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C20H22O2S/c1-2-22-20(21)14-16-8-6-7-15-13-18(11-12-19(15)16)23-17-9-4-3-5-10-17/h3-5,9-13,16H,2,6-8,14H2,1H3
InChIKeyQIQJDONCUIVALF-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.21
Rot. Bonds5

About ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate

ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate (PubChem CID 143248362) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
PubChem CID143248362
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Nameethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
SMILESCCOC(=O)CC1CCCc2cc(Sc3ccccc3)ccc21
InChIInChI=1S/C20H22O2S/c1-2-22-20(21)14-16-8-6-7-15-13-18(11-12-19(15)16)23-17-9-4-3-5-10-17/h3-5,9-13,16H,2,6-8,14H2,1H3
InChIKeyQIQJDONCUIVALF-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
The IUPAC name of ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate (CID 143248362) is ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate is CCOC(=O)CC1CCCc2cc(Sc3ccccc3)ccc21.
What is the InChIKey of ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
The InChIKey is QIQJDONCUIVALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-2-22-20(21)14-16-8-6-7-15-13-18(11-12-19(15)16)23-17-9-4-3-5-10-17/h3-5,9-13,16H,2,6-8,14H2,1H3.
What are the key properties of ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate?
ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate has a molecular weight of 326.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate is sourced from PubChem (CID 143248362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).