3-bromo-4-chlorochromene-2-thione

C9H4BrClOS — CID 134912219

IUPAC3-bromo-4-chlorochromene-2-thione
SMILESS=c1oc2ccccc2c(Cl)c1Br
InChIInChI=1S/C9H4BrClOS/c10-7-8(11)5-3-1-2-4-6(5)12-9(7)13/h1-4H
InChIKeyBLCDOIXLCYVYFE-UHFFFAOYSA-N
MW275.55 g/mol
LogP4.58
Rot. Bonds

About 3-bromo-4-chlorochromene-2-thione

3-bromo-4-chlorochromene-2-thione (PubChem CID 134912219) has the molecular formula C9H4BrClOS and a molecular weight of 275.55 g/mol. Its IUPAC name is 3-bromo-4-chlorochromene-2-thione.

Molecular Properties

Compound Name3-bromo-4-chlorochromene-2-thione
PubChem CID134912219
Molecular FormulaC9H4BrClOS
Molecular Weight275.55 g/mol
Exact Mass273.89
IUPAC Name3-bromo-4-chlorochromene-2-thione
SMILESS=c1oc2ccccc2c(Cl)c1Br
InChIInChI=1S/C9H4BrClOS/c10-7-8(11)5-3-1-2-4-6(5)12-9(7)13/h1-4H
InChIKeyBLCDOIXLCYVYFE-UHFFFAOYSA-N
XLogP4.58
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.55
LogP ≤ 54.58
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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(3-chloro-1-benzofuran-2-yl)methanamine
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dibenzofuran;hydrofluoride
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dibenzofuran;hydrate
CID 70610865
3-bromo-2-chlorodibenzofuran
CID 154949827
4-bromodibenzofuran-3-amine
CID 142749742
4-chlorodibenzofuran-2-ol
CID 170647423
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167
7-chloro-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 167289365
dibenzofuran;molecular hydrogen
CID 173065186
dibenzofuran;dihydrate;dihydrochloride
CID 21327105

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chlorochromene-2-thione?
The IUPAC name of 3-bromo-4-chlorochromene-2-thione (CID 134912219) is 3-bromo-4-chlorochromene-2-thione.
What is the SMILES notation for 3-bromo-4-chlorochromene-2-thione?
The canonical SMILES for 3-bromo-4-chlorochromene-2-thione is S=c1oc2ccccc2c(Cl)c1Br.
What is the InChIKey of 3-bromo-4-chlorochromene-2-thione?
The InChIKey is BLCDOIXLCYVYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClOS/c10-7-8(11)5-3-1-2-4-6(5)12-9(7)13/h1-4H.
What are the key properties of 3-bromo-4-chlorochromene-2-thione?
3-bromo-4-chlorochromene-2-thione has a molecular weight of 275.55 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chlorochromene-2-thione is sourced from PubChem (CID 134912219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).