2-[(4-bromophenyl)methylidene]-1,3-benzodithiole

C14H9BrS2 — CID 102284509

IUPAC2-[(4-bromophenyl)methylidene]-1,3-benzodithiole
SMILESBrc1ccc(C=C2Sc3ccccc3S2)cc1
InChIInChI=1S/C14H9BrS2/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-9H
InChIKeyGHJQSJZTTCKHQJ-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.65
Rot. Bonds1

About 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole

2-[(4-bromophenyl)methylidene]-1,3-benzodithiole (PubChem CID 102284509) has the molecular formula C14H9BrS2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylidene]-1,3-benzodithiole
PubChem CID102284509
Molecular FormulaC14H9BrS2
Molecular Weight321.26 g/mol
Exact Mass319.93
IUPAC Name2-[(4-bromophenyl)methylidene]-1,3-benzodithiole
SMILESBrc1ccc(C=C2Sc3ccccc3S2)cc1
InChIInChI=1S/C14H9BrS2/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-9H
InChIKeyGHJQSJZTTCKHQJ-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 177389187
2-[(2E,4E,6E)-8-(1,3-benzodithiol-2-ylidene)octa-2,4,6-trienylidene]-1,3-benzodithiole
CID 101260755
1-bromo-4-[6-(4-bromophenyl)hexa-1,3,5-trienyl]benzene
CID 85439739
4-(1,3-benzodithiol-2-ylidenemethyl)thiadiazole
CID 11807088
CID 160621349
CID 160621349
9,10-bis[4-[2-(4-bromophenyl)ethenyl]phenyl]anthracene
CID 142672624
(5Z)-5-[(4-bromophenyl)methylidene]-3-phenyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 46236931
[(E)-2-(4-bromophenyl)ethenyl]-triphenylsilane
CID 132821935
2-[(E)-2-(4-bromophenyl)ethenyl]aniline
CID 70367525
1-bromo-4-[(E)-3,3-diphenylprop-1-enyl]benzene
CID 132851009
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
1-bromo-3-[(Z)-2-(4-bromophenyl)ethenyl]benzene
CID 67720671

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole?
The IUPAC name of 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole (CID 102284509) is 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole.
What is the SMILES notation for 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole?
The canonical SMILES for 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole is Brc1ccc(C=C2Sc3ccccc3S2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole?
The InChIKey is GHJQSJZTTCKHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrS2/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-9H.
What are the key properties of 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole?
2-[(4-bromophenyl)methylidene]-1,3-benzodithiole has a molecular weight of 321.26 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylidene]-1,3-benzodithiole is sourced from PubChem (CID 102284509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).