3-[(4-bromophenyl)methyl]thiochromen-4-one

C16H11BrOS — CID 2802781

IUPAC3-[(4-bromophenyl)methyl]thiochromen-4-one
SMILESO=c1c(Cc2ccc(Br)cc2)csc2ccccc12
InChIInChI=1S/C16H11BrOS/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-8,10H,9H2
InChIKeyKILUOERVQBIQLJ-UHFFFAOYSA-N
MW331.23 g/mol
LogP4.61
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]thiochromen-4-one

3-[(4-bromophenyl)methyl]thiochromen-4-one (PubChem CID 2802781) has the molecular formula C16H11BrOS and a molecular weight of 331.23 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]thiochromen-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]thiochromen-4-one
PubChem CID2802781
Molecular FormulaC16H11BrOS
Molecular Weight331.23 g/mol
Exact Mass329.97
IUPAC Name3-[(4-bromophenyl)methyl]thiochromen-4-one
SMILESO=c1c(Cc2ccc(Br)cc2)csc2ccccc12
InChIInChI=1S/C16H11BrOS/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-8,10H,9H2
InChIKeyKILUOERVQBIQLJ-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromophenyl)methyl]thiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]thiochromen-4-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]thiochromen-4-one (CID 2802781) is 3-[(4-bromophenyl)methyl]thiochromen-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]thiochromen-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]thiochromen-4-one is O=c1c(Cc2ccc(Br)cc2)csc2ccccc12.
What is the InChIKey of 3-[(4-bromophenyl)methyl]thiochromen-4-one?
The InChIKey is KILUOERVQBIQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrOS/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-8,10H,9H2.
What are the key properties of 3-[(4-bromophenyl)methyl]thiochromen-4-one?
3-[(4-bromophenyl)methyl]thiochromen-4-one has a molecular weight of 331.23 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]thiochromen-4-one is sourced from PubChem (CID 2802781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).