[(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone

C16H13F3O2S2 — CID 72724019

IUPAC[(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@H](O)CS[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S2/c17-16(18,19)15(10-5-2-1-3-6-10)13(11(20)9-23-15)14(21)12-7-4-8-22-12/h1-8,11,13,20H,9H2/t11-,13+,15-/m1/s1
InChIKeySMZNAQPFIVCAPD-OSAQELSMSA-N
MW358.41 g/mol
LogP4.11
Rot. Bonds3

About [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone

[(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone (PubChem CID 72724019) has the molecular formula C16H13F3O2S2 and a molecular weight of 358.41 g/mol. Its IUPAC name is [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone
PubChem CID72724019
Molecular FormulaC16H13F3O2S2
Molecular Weight358.41 g/mol
Exact Mass358.03
IUPAC Name[(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@H](O)CS[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S2/c17-16(18,19)15(10-5-2-1-3-6-10)13(11(20)9-23-15)14(21)12-7-4-8-22-12/h1-8,11,13,20H,9H2/t11-,13+,15-/m1/s1
InChIKeySMZNAQPFIVCAPD-OSAQELSMSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone (CID 72724019) is [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1[C@H](O)CS[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone?
The InChIKey is SMZNAQPFIVCAPD-OSAQELSMSA-N. The full InChI is InChI=1S/C16H13F3O2S2/c17-16(18,19)15(10-5-2-1-3-6-10)13(11(20)9-23-15)14(21)12-7-4-8-22-12/h1-8,11,13,20H,9H2/t11-,13+,15-/m1/s1.
What are the key properties of [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone?
[(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone has a molecular weight of 358.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-4-hydroxy-2-phenyl-2-(trifluoromethyl)thiolan-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 72724019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).