ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate

C16H22O3S2 — CID 11163196

IUPACethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate
SMILESCCOC(=O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C16H22O3S2/c1-2-19-15(18)12-16(20-10-3-11-21-16)9-8-13-4-6-14(17)7-5-13/h4-7,17H,2-3,8-12H2,1H3
InChIKeyRGXMYROMCBRSTE-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.84
Rot. Bonds6

About ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate

ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate (PubChem CID 11163196) has the molecular formula C16H22O3S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate
PubChem CID11163196
Molecular FormulaC16H22O3S2
Molecular Weight326.48 g/mol
Exact Mass326.10
IUPAC Nameethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate
SMILESCCOC(=O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C16H22O3S2/c1-2-19-15(18)12-16(20-10-3-11-21-16)9-8-13-4-6-14(17)7-5-13/h4-7,17H,2-3,8-12H2,1H3
InChIKeyRGXMYROMCBRSTE-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate (CID 11163196) is ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate is CCOC(=O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate?
The InChIKey is RGXMYROMCBRSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S2/c1-2-19-15(18)12-16(20-10-3-11-21-16)9-8-13-4-6-14(17)7-5-13/h4-7,17H,2-3,8-12H2,1H3.
What are the key properties of ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate?
ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate has a molecular weight of 326.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetate is sourced from PubChem (CID 11163196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).