(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one

C15H18OS — CID 10868595

IUPAC(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@H](Sc3ccccc3)C(=O)[C@@H]1C2
InChIInChI=1S/C15H18OS/c1-15(2)10-8-12(15)14(16)13(9-10)17-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyOFEHVIIUZPQSAW-WXHSDQCUSA-N
MW246.38 g/mol
LogP3.78
Rot. Bonds2

About (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one

(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one (PubChem CID 10868595) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
PubChem CID10868595
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)[C@H]2C[C@H](Sc3ccccc3)C(=O)[C@@H]1C2
InChIInChI=1S/C15H18OS/c1-15(2)10-8-12(15)14(16)13(9-10)17-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyOFEHVIIUZPQSAW-WXHSDQCUSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one
CID 11098752
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 51346405
(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one
CID 10683890
4-oxo-3-phenylsulfanylcyclohexane-1-carboxylic acid
CID 20537056
6,6-dimethyl-5-phenylsulfanylpiperidin-2-one
CID 11736485
[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate
CID 10357860
2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406945
(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 11899490

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one (CID 10868595) is (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one is CC1(C)[C@H]2C[C@H](Sc3ccccc3)C(=O)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one?
The InChIKey is OFEHVIIUZPQSAW-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H18OS/c1-15(2)10-8-12(15)14(16)13(9-10)17-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t10-,12+,13+/m1/s1.
What are the key properties of (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one?
(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one has a molecular weight of 246.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 10868595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).