(2S,6S)-2,6-diphenylthian-4-one

C17H16OS — CID 763696

IUPAC(2S,6S)-2,6-diphenylthian-4-one
SMILESO=C1C[C@@H](c2ccccc2)S[C@H](c2ccccc2)C1
InChIInChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/t16-,17-/m0/s1
InChIKeyPPJHHCQGZVIWAR-IRXDYDNUSA-N
MW268.38 g/mol
LogP4.57
Rot. Bonds2

About (2S,6S)-2,6-diphenylthian-4-one

(2S,6S)-2,6-diphenylthian-4-one (PubChem CID 763696) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is (2S,6S)-2,6-diphenylthian-4-one.

Molecular Properties

Compound Name(2S,6S)-2,6-diphenylthian-4-one
PubChem CID763696
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name(2S,6S)-2,6-diphenylthian-4-one
SMILESO=C1C[C@@H](c2ccccc2)S[C@H](c2ccccc2)C1
InChIInChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/t16-,17-/m0/s1
InChIKeyPPJHHCQGZVIWAR-IRXDYDNUSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-Diphenylpentan-3-one
CID 21496
1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
1,7-Diphenyl-(6e)-6-hepten-3-one
CID 44593373
1-Phenylphenacyl sulfide
CID 315912
1,4-Diphenylbutan-2-one
CID 562082
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
2-(1,3-Dithian-2-ylidene)-1-(4-methylphenyl)-5-phenyl-4-pentene-1,3-dione
CID 1715432
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
1-Propanone, 1,3-diphenyl-3-(phenylthio)-
CID 3753151
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-diphenylthian-4-one?
The IUPAC name of (2S,6S)-2,6-diphenylthian-4-one (CID 763696) is (2S,6S)-2,6-diphenylthian-4-one.
What is the SMILES notation for (2S,6S)-2,6-diphenylthian-4-one?
The canonical SMILES for (2S,6S)-2,6-diphenylthian-4-one is O=C1C[C@@H](c2ccccc2)S[C@H](c2ccccc2)C1.
What is the InChIKey of (2S,6S)-2,6-diphenylthian-4-one?
The InChIKey is PPJHHCQGZVIWAR-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H16OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-10,16-17H,11-12H2/t16-,17-/m0/s1.
What are the key properties of (2S,6S)-2,6-diphenylthian-4-one?
(2S,6S)-2,6-diphenylthian-4-one has a molecular weight of 268.38 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diphenylthian-4-one is sourced from PubChem (CID 763696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).