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

C25H19F3OS2 — CID 127035999

IUPAC[6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
SMILESCC(C)(C)c1ccc(Sc2c(F)c(F)c3cc(C(=O)c4ccccc4)sc3c2F)cc1
InChIInChI=1S/C25H19F3OS2/c1-25(2,3)15-9-11-16(12-10-15)30-24-20(27)19(26)17-13-18(31-23(17)21(24)28)22(29)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyJLQZOXCICJZGMO-UHFFFAOYSA-N
MW456.55 g/mol
LogP8.00
Rot. Bonds4

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

[6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 127035999) has the molecular formula C25H19F3OS2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
PubChem CID127035999
Molecular FormulaC25H19F3OS2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name[6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
SMILESCC(C)(C)c1ccc(Sc2c(F)c(F)c3cc(C(=O)c4ccccc4)sc3c2F)cc1
InChIInChI=1S/C25H19F3OS2/c1-25(2,3)15-9-11-16(12-10-15)30-24-20(27)19(26)17-13-18(31-23(17)21(24)28)22(29)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyJLQZOXCICJZGMO-UHFFFAOYSA-N
XLogP8.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 58.00
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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Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The IUPAC name of [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone (CID 127035999) is [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The canonical SMILES for [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone is CC(C)(C)c1ccc(Sc2c(F)c(F)c3cc(C(=O)c4ccccc4)sc3c2F)cc1.
What is the InChIKey of [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
The InChIKey is JLQZOXCICJZGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3OS2/c1-25(2,3)15-9-11-16(12-10-15)30-24-20(27)19(26)17-13-18(31-23(17)21(24)28)22(29)14-7-5-4-6-8-14/h4-13H,1-3H3.
What are the key properties of [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone?
[6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 456.55 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butylphenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 127035999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).