(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one

C16H20O2S — CID 10683890

IUPAC(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one
SMILESCc1ccc([S@](=O)[C@@H]2C[C@H]3C[C@@H](C2=O)C3(C)C)cc1
InChIInChI=1S/C16H20O2S/c1-10-4-6-12(7-5-10)19(18)14-9-11-8-13(15(14)17)16(11,2)3/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13+,14-,19+/m1/s1
InChIKeyMPCUHGHXJSJEDV-KTFSFXJSSA-N
MW276.40 g/mol
LogP3.11
Rot. Bonds2

About (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one

(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one (PubChem CID 10683890) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one
PubChem CID10683890
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one
SMILESCc1ccc([S@](=O)[C@@H]2C[C@H]3C[C@@H](C2=O)C3(C)C)cc1
InChIInChI=1S/C16H20O2S/c1-10-4-6-12(7-5-10)19(18)14-9-11-8-13(15(14)17)16(11,2)3/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13+,14-,19+/m1/s1
InChIKeyMPCUHGHXJSJEDV-KTFSFXJSSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one (CID 10683890) is (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one is Cc1ccc([S@](=O)[C@@H]2C[C@H]3C[C@@H](C2=O)C3(C)C)cc1.
What is the InChIKey of (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one?
The InChIKey is MPCUHGHXJSJEDV-KTFSFXJSSA-N. The full InChI is InChI=1S/C16H20O2S/c1-10-4-6-12(7-5-10)19(18)14-9-11-8-13(15(14)17)16(11,2)3/h4-7,11,13-14H,8-9H2,1-3H3/t11-,13+,14-,19+/m1/s1.
What are the key properties of (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one?
(1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one has a molecular weight of 276.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-6,6-dimethyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 10683890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).