(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one

C16H20O2S — CID 10660110

IUPAC(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one
SMILESC[C@H]1[C@H]2C[C@@H](C(=O)[C@@H]1[S@](=O)c1ccccc1)C2(C)C
InChIInChI=1S/C16H20O2S/c1-10-12-9-13(16(12,2)3)14(17)15(10)19(18)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13-,15+,19+/m0/s1
InChIKeyJHNBECKRGKATDL-VUMLVGAVSA-N
MW276.40 g/mol
LogP3.04
Rot. Bonds2

About (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one

(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one (PubChem CID 10660110) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one
PubChem CID10660110
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one
SMILESC[C@H]1[C@H]2C[C@@H](C(=O)[C@@H]1[S@](=O)c1ccccc1)C2(C)C
InChIInChI=1S/C16H20O2S/c1-10-12-9-13(16(12,2)3)14(17)15(10)19(18)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13-,15+,19+/m0/s1
InChIKeyJHNBECKRGKATDL-VUMLVGAVSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one (CID 10660110) is (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one is C[C@H]1[C@H]2C[C@@H](C(=O)[C@@H]1[S@](=O)c1ccccc1)C2(C)C.
What is the InChIKey of (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one?
The InChIKey is JHNBECKRGKATDL-VUMLVGAVSA-N. The full InChI is InChI=1S/C16H20O2S/c1-10-12-9-13(16(12,2)3)14(17)15(10)19(18)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13-,15+,19+/m0/s1.
What are the key properties of (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one?
(1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one has a molecular weight of 276.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-4,6,6-trimethyl-3-[(S)-phenylsulfinyl]bicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 10660110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).