3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one

C16H10Cl2OS — CID 2802780

IUPAC3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one
SMILESO=c1c(Cc2ccc(Cl)c(Cl)c2)csc2ccccc12
InChIInChI=1S/C16H10Cl2OS/c17-13-6-5-10(8-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-6,8-9H,7H2
InChIKeyIPNIBPBKQOWVAG-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.16
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one

3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one (PubChem CID 2802780) has the molecular formula C16H10Cl2OS and a molecular weight of 321.23 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one
PubChem CID2802780
Molecular FormulaC16H10Cl2OS
Molecular Weight321.23 g/mol
Exact Mass319.98
IUPAC Name3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one
SMILESO=c1c(Cc2ccc(Cl)c(Cl)c2)csc2ccccc12
InChIInChI=1S/C16H10Cl2OS/c17-13-6-5-10(8-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-6,8-9H,7H2
InChIKeyIPNIBPBKQOWVAG-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one (CID 2802780) is 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one is O=c1c(Cc2ccc(Cl)c(Cl)c2)csc2ccccc12.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one?
The InChIKey is IPNIBPBKQOWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2OS/c17-13-6-5-10(8-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-6,8-9H,7H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one?
3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one has a molecular weight of 321.23 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]thiochromen-4-one is sourced from PubChem (CID 2802780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).