[(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol

C17H18O2S — CID 132553835

IUPAC[(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol
SMILESCC1C[C@@H](C(O)(c2ccccc2)c2ccccc2)S1=O
InChIInChI=1S/C17H18O2S/c1-13-12-16(20(13)19)17(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18H,12H2,1H3/t13?,16-,20?/m0/s1
InChIKeyLJRFOCFMZVMEBZ-FOCKTWCOSA-N
MW286.40 g/mol
LogP2.83
Rot. Bonds3

About [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol

[(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol (PubChem CID 132553835) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol
PubChem CID132553835
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name[(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol
SMILESCC1C[C@@H](C(O)(c2ccccc2)c2ccccc2)S1=O
InChIInChI=1S/C17H18O2S/c1-13-12-16(20(13)19)17(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18H,12H2,1H3/t13?,16-,20?/m0/s1
InChIKeyLJRFOCFMZVMEBZ-FOCKTWCOSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol?
The IUPAC name of [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol (CID 132553835) is [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol.
What is the SMILES notation for [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol?
The canonical SMILES for [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol is CC1C[C@@H](C(O)(c2ccccc2)c2ccccc2)S1=O.
What is the InChIKey of [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol?
The InChIKey is LJRFOCFMZVMEBZ-FOCKTWCOSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13-12-16(20(13)19)17(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16,18H,12H2,1H3/t13?,16-,20?/m0/s1.
What are the key properties of [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol?
[(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol has a molecular weight of 286.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methyl-1-oxothietan-2-yl]-diphenylmethanol is sourced from PubChem (CID 132553835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).