(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one

C16H12Cl2O2S — CID 134919353

IUPAC(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one
SMILESO=C1O[C@@H](Sc2ccccc2)[C@H](c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C16H12Cl2O2S/c17-16(18)13(11-7-3-1-4-8-11)14(20-15(16)19)21-12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1
InChIKeyFPTLCFUAOGOXKM-KBPBESRZSA-N
MW339.24 g/mol
LogP4.62
Rot. Bonds3

About (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one

(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one (PubChem CID 134919353) has the molecular formula C16H12Cl2O2S and a molecular weight of 339.24 g/mol. Its IUPAC name is (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one
PubChem CID134919353
Molecular FormulaC16H12Cl2O2S
Molecular Weight339.24 g/mol
Exact Mass337.99
IUPAC Name(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one
SMILESO=C1O[C@@H](Sc2ccccc2)[C@H](c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C16H12Cl2O2S/c17-16(18)13(11-7-3-1-4-8-11)14(20-15(16)19)21-12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1
InChIKeyFPTLCFUAOGOXKM-KBPBESRZSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
2,2,2-Trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate
CID 141229656
2,2-Dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate
CID 134874336
[(2S,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate
CID 10004147
[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate
CID 10004148
[(2S,3S)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate
CID 10253482
[(2S,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2S)-2-phenylpropanoate
CID 10253483
[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2S)-2-phenylpropanoate
CID 10456680
[(2S,3S)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2S)-2-phenylpropanoate
CID 10479145
[(2S,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate
CID 23252921
[(2S,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2R)-2-phenylpropanoate
CID 23252922
[(2R,3R)-1-chloro-1,1-difluoro-3-(4-methylphenyl)sulfanylhex-5-en-2-yl] (2S)-2-phenylpropanoate
CID 23252923

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one?
The IUPAC name of (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one (CID 134919353) is (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one?
The canonical SMILES for (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one is O=C1O[C@@H](Sc2ccccc2)[C@H](c2ccccc2)C1(Cl)Cl.
What is the InChIKey of (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one?
The InChIKey is FPTLCFUAOGOXKM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H12Cl2O2S/c17-16(18)13(11-7-3-1-4-8-11)14(20-15(16)19)21-12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1.
What are the key properties of (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one?
(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one has a molecular weight of 339.24 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 134919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).