trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one

C19H20O2S — CID 100973938

IUPACtrans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one
SMILESCO[C@@]1(C)CC(=O)C[C@@H]1c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H20O2S/c1-19(21-2)13-15(20)12-18(19)14-8-10-17(11-9-14)22-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyLDBSSAYFIWOTQW-MOPGFXCFSA-N
MW312.43 g/mol
LogP4.69
Rot. Bonds4

About trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one

trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one (PubChem CID 100973938) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one
PubChem CID100973938
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Nametrans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one
SMILESCO[C@@]1(C)CC(=O)C[C@@H]1c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H20O2S/c1-19(21-2)13-15(20)12-18(19)14-8-10-17(11-9-14)22-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyLDBSSAYFIWOTQW-MOPGFXCFSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
5-Methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
CID 134874909
4-Methoxy-3-methyl-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874910
4-Methoxy-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874919
5-Methoxy-2,2,4-trimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 134875066
methyl 7-[(1S,2R)-2-[bis[(4-methylphenyl)sulfanyl]methyl]-5-oxocyclopentyl]heptanoate
CID 134905371
methyl (3R)-3-methyl-2-(4-methylphenyl)sulfanyl-5-oxo-2-phenylhexanoate
CID 134969218
Methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
CID 13017495
3-Benzyl-4-(4-methoxy-3-methyl-2-phenylsulfanylbut-3-en-2-yl)cyclopentan-1-one
CID 139608727
(1S,5R)-7-phenyl-7-phenylsulfanyl-2-oxabicyclo[3.2.0]heptan-6-one
CID 9994735
(5R,6R)-5-methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 10405135

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one?
The IUPAC name of trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one (CID 100973938) is trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one.
What is the SMILES notation for trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one?
The canonical SMILES for trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one is CO[C@@]1(C)CC(=O)C[C@@H]1c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one?
The InChIKey is LDBSSAYFIWOTQW-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H20O2S/c1-19(21-2)13-15(20)12-18(19)14-8-10-17(11-9-14)22-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one?
trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one has a molecular weight of 312.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-3-methoxy-3-methyl-4-(4-phenylsulfanylphenyl)cyclopentan-1-one is sourced from PubChem (CID 100973938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).