7-chloro-2-(4-methylphenyl)thiochromen-4-one

C16H11ClOS — CID 135040043

IUPAC7-chloro-2-(4-methylphenyl)thiochromen-4-one
SMILESCc1ccc(-c2cc(=O)c3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H11ClOS/c1-10-2-4-11(5-3-10)15-9-14(18)13-7-6-12(17)8-16(13)19-15/h2-9H,1H3
InChIKeyRFAXRHNYWMNLTQ-UHFFFAOYSA-N
MW286.78 g/mol
LogP4.89
Rot. Bonds1

About 7-chloro-2-(4-methylphenyl)thiochromen-4-one

7-chloro-2-(4-methylphenyl)thiochromen-4-one (PubChem CID 135040043) has the molecular formula C16H11ClOS and a molecular weight of 286.78 g/mol. Its IUPAC name is 7-chloro-2-(4-methylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name7-chloro-2-(4-methylphenyl)thiochromen-4-one
PubChem CID135040043
Molecular FormulaC16H11ClOS
Molecular Weight286.78 g/mol
Exact Mass286.02
IUPAC Name7-chloro-2-(4-methylphenyl)thiochromen-4-one
SMILESCc1ccc(-c2cc(=O)c3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C16H11ClOS/c1-10-2-4-11(5-3-10)15-9-14(18)13-7-6-12(17)8-16(13)19-15/h2-9H,1H3
InChIKeyRFAXRHNYWMNLTQ-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-methylphenyl)thiochromen-4-one?
The IUPAC name of 7-chloro-2-(4-methylphenyl)thiochromen-4-one (CID 135040043) is 7-chloro-2-(4-methylphenyl)thiochromen-4-one.
What is the SMILES notation for 7-chloro-2-(4-methylphenyl)thiochromen-4-one?
The canonical SMILES for 7-chloro-2-(4-methylphenyl)thiochromen-4-one is Cc1ccc(-c2cc(=O)c3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 7-chloro-2-(4-methylphenyl)thiochromen-4-one?
The InChIKey is RFAXRHNYWMNLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClOS/c1-10-2-4-11(5-3-10)15-9-14(18)13-7-6-12(17)8-16(13)19-15/h2-9H,1H3.
What are the key properties of 7-chloro-2-(4-methylphenyl)thiochromen-4-one?
7-chloro-2-(4-methylphenyl)thiochromen-4-one has a molecular weight of 286.78 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-methylphenyl)thiochromen-4-one is sourced from PubChem (CID 135040043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).