[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone

C14H18O2S — CID 101428089

IUPAC[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone
SMILESCC(C)[C@@H]1C[C@@H](O)[C@@H](C(=O)c2ccccc2)S1
InChIInChI=1S/C14H18O2S/c1-9(2)12-8-11(15)14(17-12)13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3/t11-,12+,14+/m1/s1
InChIKeyFFMKDSVIHPOPDP-DYEKYZERSA-N
MW250.36 g/mol
LogP2.76
Rot. Bonds3

About [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone

[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone (PubChem CID 101428089) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone
PubChem CID101428089
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone
SMILESCC(C)[C@@H]1C[C@@H](O)[C@@H](C(=O)c2ccccc2)S1
InChIInChI=1S/C14H18O2S/c1-9(2)12-8-11(15)14(17-12)13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3/t11-,12+,14+/m1/s1
InChIKeyFFMKDSVIHPOPDP-DYEKYZERSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R,5R)-3-hydroxy-5-propylthiolan-2-yl]-phenylmethanone
CID 71428515
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
2-benzoylcyclopentane-1,3-dione
CID 15625879
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate
CID 66677848
1-phenyl-2,2-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-1-one
CID 101390519
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
2-amino-2,3-dimethylbutanoic acid;diphenylmethanone
CID 174596221
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone (CID 101428089) is [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone is CC(C)[C@@H]1C[C@@H](O)[C@@H](C(=O)c2ccccc2)S1.
What is the InChIKey of [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone?
The InChIKey is FFMKDSVIHPOPDP-DYEKYZERSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9(2)12-8-11(15)14(17-12)13(16)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3/t11-,12+,14+/m1/s1.
What are the key properties of [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone?
[(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone has a molecular weight of 250.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-3-hydroxy-5-propan-2-ylthiolan-2-yl]-phenylmethanone is sourced from PubChem (CID 101428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).