ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate

C16H17ClO2S — CID 13065134

IUPACethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate
SMILESCCOC(=O)CC1CCc2c(sc3c(Cl)cccc23)C1
InChIInChI=1S/C16H17ClO2S/c1-2-19-15(18)9-10-6-7-11-12-4-3-5-13(17)16(12)20-14(11)8-10/h3-5,10H,2,6-9H2,1H3
InChIKeyKXBWNCWPEPEUFR-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.61
Rot. Bonds3

About ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate

ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate (PubChem CID 13065134) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate
PubChem CID13065134
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate
SMILESCCOC(=O)CC1CCc2c(sc3c(Cl)cccc23)C1
InChIInChI=1S/C16H17ClO2S/c1-2-19-15(18)9-10-6-7-11-12-4-3-5-13(17)16(12)20-14(11)8-10/h3-5,10H,2,6-9H2,1H3
InChIKeyKXBWNCWPEPEUFR-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate (CID 13065134) is ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate is CCOC(=O)CC1CCc2c(sc3c(Cl)cccc23)C1.
What is the InChIKey of ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate?
The InChIKey is KXBWNCWPEPEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-2-19-15(18)9-10-6-7-11-12-4-3-5-13(17)16(12)20-14(11)8-10/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate?
ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate has a molecular weight of 308.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-1,2,3,4-tetrahydrodibenzothiophen-3-yl)acetate is sourced from PubChem (CID 13065134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).