(3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium

C15H12BrFNS+ — CID 143230936

IUPAC(3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium
SMILESCc1ccc([SH+]n2cc(Br)c3ccc(F)cc32)cc1
InChIInChI=1S/C15H11BrFNS/c1-10-2-5-12(6-3-10)19-18-9-14(16)13-7-4-11(17)8-15(13)18/h2-9H,1H3/p+1
InChIKeyKWKWBZJSTCRCNN-UHFFFAOYSA-O
MW337.24 g/mol
LogP4.49
Rot. Bonds2

About (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium

(3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium (PubChem CID 143230936) has the molecular formula C15H12BrFNS+ and a molecular weight of 337.24 g/mol. Its IUPAC name is (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name(3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium
PubChem CID143230936
Molecular FormulaC15H12BrFNS+
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium
SMILESCc1ccc([SH+]n2cc(Br)c3ccc(F)cc32)cc1
InChIInChI=1S/C15H11BrFNS/c1-10-2-5-12(6-3-10)19-18-9-14(16)13-7-4-11(17)8-15(13)18/h2-9H,1H3/p+1
InChIKeyKWKWBZJSTCRCNN-UHFFFAOYSA-O
XLogP4.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-6-fluoro-2-methylisoquinolin-1-one
CID 118021521
6-fluoro-1-methyl-3-[(4-methylphenoxy)methyl]indole
CID 117178524
1-bromo-8-fluoro-5-methylimidazo[1,2-a]quinoline
CID 115051374
2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline
CID 142152830
1-fluoro-4-methylbenzene;methane
CID 158431518
chromium;1-fluoro-4-methylbenzene
CID 139244082
6-fluoro-1-methyl-3-propan-2-ylindole
CID 58525499
3-chloro-6-fluoro-1-methylindole
CID 153370485
6-fluoro-1,3-dimethylindazole
CID 59514053
2,7-difluorocarbazol-9-amine
CID 155435291
1-(6-fluoro-1-methylindol-3-yl)ethanone
CID 16751568
7-fluoro-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 146270808

Frequently Asked Questions

What is the IUPAC name of (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium?
The IUPAC name of (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium (CID 143230936) is (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium.
What is the SMILES notation for (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium?
The canonical SMILES for (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium is Cc1ccc([SH+]n2cc(Br)c3ccc(F)cc32)cc1.
What is the InChIKey of (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium?
The InChIKey is KWKWBZJSTCRCNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11BrFNS/c1-10-2-5-12(6-3-10)19-18-9-14(16)13-7-4-11(17)8-15(13)18/h2-9H,1H3/p+1.
What are the key properties of (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium?
(3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium has a molecular weight of 337.24 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-6-fluoroindol-1-yl)-(4-methylphenyl)sulfanium is sourced from PubChem (CID 143230936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).