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

C16H11ClO2S — CID 154715567

IUPAC6-chloro-2-(4-methoxyphenyl)thiochromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C16H11ClO2S/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9H,1H3
InChIKeyPFTFRWNRZCHEMI-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.59
Rot. Bonds2

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

6-chloro-2-(4-methoxyphenyl)thiochromen-4-one (PubChem CID 154715567) has the molecular formula C16H11ClO2S and a molecular weight of 302.78 g/mol. Its IUPAC name is 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(4-methoxyphenyl)thiochromen-4-one
PubChem CID154715567
Molecular FormulaC16H11ClO2S
Molecular Weight302.78 g/mol
Exact Mass302.02
IUPAC Name6-chloro-2-(4-methoxyphenyl)thiochromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C16H11ClO2S/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9H,1H3
InChIKeyPFTFRWNRZCHEMI-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one?
The IUPAC name of 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one (CID 154715567) is 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one.
What is the SMILES notation for 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one?
The canonical SMILES for 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one is COc1ccc(-c2cc(=O)c3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one?
The InChIKey is PFTFRWNRZCHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2S/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9H,1H3.
What are the key properties of 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one?
6-chloro-2-(4-methoxyphenyl)thiochromen-4-one has a molecular weight of 302.78 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methoxyphenyl)thiochromen-4-one is sourced from PubChem (CID 154715567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).