3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione

C22H15BrOS — CID 15934198

IUPAC3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione
SMILESS=c1c(Cc2ccccc2Br)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C22H15BrOS/c23-19-12-6-4-10-16(19)14-18-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22(18)25/h1-13H,14H2
InChIKeyKXHQDQXRNNESSV-UHFFFAOYSA-N
MW407.33 g/mol
LogP7.18
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione

3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione (PubChem CID 15934198) has the molecular formula C22H15BrOS and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione
PubChem CID15934198
Molecular FormulaC22H15BrOS
Molecular Weight407.33 g/mol
Exact Mass406.00
IUPAC Name3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione
SMILESS=c1c(Cc2ccccc2Br)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C22H15BrOS/c23-19-12-6-4-10-16(19)14-18-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22(18)25/h1-13H,14H2
InChIKeyKXHQDQXRNNESSV-UHFFFAOYSA-N
XLogP7.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 300362
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9-Benzylidenexanthene
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3-(4-bromophenyl)-2H-chromene
CID 500471
1-Bromo-2-[(2-methylphenoxy)methyl]benzene
CID 223552
12-(2-Bromophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
CID 71540926
(2Z)-2-benzylidene-6-bromo-1-benzofuran-3-thione
CID 134134960
4-(Benzyloxy)-4'-bromo-1,1'-biphenyl
CID 22465773
6-bromo-3-phenyl-2H-chromene
CID 500470
1-Bromo-2-((4-hexylphenoxy)methyl)benzene
CID 90486420
2-[(Z)-2-bromo-1,2-diphenylethenyl]-4-methyl-1-(4-methylphenoxy)benzene
CID 13167349

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione?
The IUPAC name of 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione (CID 15934198) is 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione is S=c1c(Cc2ccccc2Br)c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione?
The InChIKey is KXHQDQXRNNESSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrOS/c23-19-12-6-4-10-16(19)14-18-21(15-8-2-1-3-9-15)24-20-13-7-5-11-17(20)22(18)25/h1-13H,14H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione?
3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione has a molecular weight of 407.33 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-2-phenylchromene-4-thione is sourced from PubChem (CID 15934198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).