6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one

C17H13ClO2S — CID 154715568

IUPAC6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one
SMILESCCOc1ccc(-c2cc(=O)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C17H13ClO2S/c1-2-20-13-6-3-11(4-7-13)17-10-15(19)14-9-12(18)5-8-16(14)21-17/h3-10H,2H2,1H3
InChIKeyKVWBNWZAMPMFFJ-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.98
Rot. Bonds3

About 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one

6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one (PubChem CID 154715568) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one
PubChem CID154715568
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one
SMILESCCOc1ccc(-c2cc(=O)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C17H13ClO2S/c1-2-20-13-6-3-11(4-7-13)17-10-15(19)14-9-12(18)5-8-16(14)21-17/h3-10H,2H2,1H3
InChIKeyKVWBNWZAMPMFFJ-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-methylthiochromen-4-one
CID 2810162
7-chloro-2-(4-methylphenyl)thiochromen-4-one
CID 135040043
2,5-bis(4-ethoxyphenyl)thiophene
CID 154402016
4-chloro-2-(4-ethoxyphenyl)pyridine
CID 102825071
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583357
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
5-chloro-3-ethoxy-1-benzothiophene
CID 119095235
bis[3-(4-chlorophenyl)phenyl]-(4-ethoxyphenyl)bismuthane
CID 134939230
2-ethoxythioxanthen-9-one
CID 14150410
3-[5-chloro-1-[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838249
2-ethoxy-8-methoxydibenzothiophene
CID 172565133

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one?
The IUPAC name of 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one (CID 154715568) is 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one.
What is the SMILES notation for 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one?
The canonical SMILES for 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one is CCOc1ccc(-c2cc(=O)c3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one?
The InChIKey is KVWBNWZAMPMFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-2-20-13-6-3-11(4-7-13)17-10-15(19)14-9-12(18)5-8-16(14)21-17/h3-10H,2H2,1H3.
What are the key properties of 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one?
6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one has a molecular weight of 316.81 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-ethoxyphenyl)thiochromen-4-one is sourced from PubChem (CID 154715568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).