(3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one

C19H15F3O2S2 — CID 1183320

IUPAC(3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@H](SCc1ccco1)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C19H15F3O2S2/c20-19(21,22)14-7-5-13(6-8-14)18(26-12-15-3-1-9-24-15)11-16(23)17-4-2-10-25-17/h1-10,18H,11-12H2/t18-/m0/s1
InChIKeyJQXHQVUPQSKALR-SFHVURJKSA-N
MW396.46 g/mol
LogP6.61
Rot. Bonds7

About (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one

(3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 1183320) has the molecular formula C19H15F3O2S2 and a molecular weight of 396.46 g/mol. Its IUPAC name is (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID1183320
Molecular FormulaC19H15F3O2S2
Molecular Weight396.46 g/mol
Exact Mass396.05
IUPAC Name(3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@H](SCc1ccco1)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C19H15F3O2S2/c20-19(21,22)14-7-5-13(6-8-14)18(26-12-15-3-1-9-24-15)11-16(23)17-4-2-10-25-17/h1-10,18H,11-12H2/t18-/m0/s1
InChIKeyJQXHQVUPQSKALR-SFHVURJKSA-N
XLogP6.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 1183320) is (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(C[C@H](SCc1ccco1)c1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is JQXHQVUPQSKALR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15F3O2S2/c20-19(21,22)14-7-5-13(6-8-14)18(26-12-15-3-1-9-24-15)11-16(23)17-4-2-10-25-17/h1-10,18H,11-12H2/t18-/m0/s1.
What are the key properties of (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one?
(3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 396.46 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-ylmethylsulfanyl)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 1183320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).