[6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone

C21H10BrF3OS2 — CID 127035998

IUPAC[6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2c(F)c(F)c(Sc3ccccc3Br)c(F)c2s1
InChIInChI=1S/C21H10BrF3OS2/c22-13-8-4-5-9-14(13)27-21-17(24)16(23)12-10-15(28-20(12)18(21)25)19(26)11-6-2-1-3-7-11/h1-10H
InChIKeyNIPUIMFHWDHZOW-UHFFFAOYSA-N
MW479.34 g/mol
LogP7.46
Rot. Bonds4

About [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone

[6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 127035998) has the molecular formula C21H10BrF3OS2 and a molecular weight of 479.34 g/mol. Its IUPAC name is [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID127035998
Molecular FormulaC21H10BrF3OS2
Molecular Weight479.34 g/mol
Exact Mass477.93
IUPAC Name[6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc2c(F)c(F)c(Sc3ccccc3Br)c(F)c2s1
InChIInChI=1S/C21H10BrF3OS2/c22-13-8-4-5-9-14(13)27-21-17(24)16(23)12-10-15(28-20(12)18(21)25)19(26)11-6-2-1-3-7-11/h1-10H
InChIKeyNIPUIMFHWDHZOW-UHFFFAOYSA-N
XLogP7.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
CID 127035999
1,4-bis[(2-bromophenyl)sulfanyl]-2,3,5,6-tetrafluorobenzene
CID 53349981
(4-bromo-5-chlorothiophen-2-yl)-phenylmethanone
CID 102826743
(5-bromo-4-hydroxythiophen-2-yl)-phenylmethanone
CID 91881860
1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone
CID 102099610
(3-bromo-4-methylsulfanylphenyl)-phenylmethanone
CID 90305373
(5-benzoylthiophen-2-yl)-phenylmethanone;boranuide
CID 158491316
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
4-amino-3-(2-bromophenyl)sulfanylbenzoic acid
CID 82795924
4-bromo-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 22474090
4-(2-bromophenyl)sulfanylquinoline-3-carboxylic acid
CID 61340802

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone (CID 127035998) is [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1cc2c(F)c(F)c(Sc3ccccc3Br)c(F)c2s1.
What is the InChIKey of [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is NIPUIMFHWDHZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrF3OS2/c22-13-8-4-5-9-14(13)27-21-17(24)16(23)12-10-15(28-20(12)18(21)25)19(26)11-6-2-1-3-7-11/h1-10H.
What are the key properties of [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
[6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 479.34 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 127035998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).