[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone

C19H16O2S — CID 177387594

IUPAC[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@H](O)CS[C@H]1C#Cc1ccccc1
InChIInChI=1S/C19H16O2S/c20-16-13-22-17(12-11-14-7-3-1-4-8-14)18(16)19(21)15-9-5-2-6-10-15/h1-10,16-18,20H,13H2/t16-,17+,18-/m1/s1
InChIKeyMNVFSKYYAKKYSP-FGTMMUONSA-N
MW308.40 g/mol
LogP3.01
Rot. Bonds2

About [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone

[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone (PubChem CID 177387594) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone
PubChem CID177387594
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@H](O)CS[C@H]1C#Cc1ccccc1
InChIInChI=1S/C19H16O2S/c20-16-13-22-17(12-11-14-7-3-1-4-8-14)18(16)19(21)15-9-5-2-6-10-15/h1-10,16-18,20H,13H2/t16-,17+,18-/m1/s1
InChIKeyMNVFSKYYAKKYSP-FGTMMUONSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
oxiran-2-yl(phenyl)methanone
CID 11788375
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
N-(2,4-dihydroxythiolan-3-yl)benzamide
CID 68577502
[(2R,3S)-3-deuteriooxiran-2-yl]-phenylmethanone
CID 101354786
2-phenylethynylcyclooctane
CID 71426639
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
3-benzoylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3577585

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone?
The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone (CID 177387594) is [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@H](O)CS[C@H]1C#Cc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone?
The InChIKey is MNVFSKYYAKKYSP-FGTMMUONSA-N. The full InChI is InChI=1S/C19H16O2S/c20-16-13-22-17(12-11-14-7-3-1-4-8-14)18(16)19(21)15-9-5-2-6-10-15/h1-10,16-18,20H,13H2/t16-,17+,18-/m1/s1.
What are the key properties of [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone?
[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone has a molecular weight of 308.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone is sourced from PubChem (CID 177387594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).