(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C20H28O2S — CID 101019294

IUPAC(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@H](C[C@@H](O)c1ccccc1)SC[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C20H28O2S/c1-14(11-17(21)15-7-5-4-6-8-15)23-13-20-10-9-16(12-18(20)22)19(20,2)3/h4-8,14,16-17,21H,9-13H2,1-3H3/t14-,16+,17+,20+/m0/s1
InChIKeyUXXFIZAURRCTRE-CNVJLJKISA-N
MW332.51 g/mol
LogP4.63
Rot. Bonds6

About (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 101019294) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID101019294
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@@H](C[C@@H](O)c1ccccc1)SC[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C20H28O2S/c1-14(11-17(21)15-7-5-4-6-8-15)23-13-20-10-9-16(12-18(20)22)19(20,2)3/h4-8,14,16-17,21H,9-13H2,1-3H3/t14-,16+,17+,20+/m0/s1
InChIKeyUXXFIZAURRCTRE-CNVJLJKISA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]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

Related Compounds

(1S,4R)-1-[[(1R,3R)-3-hydroxy-1,3-diphenylpropyl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 15806527
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-1-phenylpropyl)methanesulfonamide
CID 59854274
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylmethanesulfonamide
CID 118984395
[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 3034008
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
(1S,4R)-7,7-dimethyl-1-(phenylselanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 11404028
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
(2S)-1-benzhydryl-2-methylazetidine;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 146423125
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl 3-amino-3-phenylpropanoate
CID 174730955
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 101019294) is (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@@H](C[C@@H](O)c1ccccc1)SC[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is UXXFIZAURRCTRE-CNVJLJKISA-N. The full InChI is InChI=1S/C20H28O2S/c1-14(11-17(21)15-7-5-4-6-8-15)23-13-20-10-9-16(12-18(20)22)19(20,2)3/h4-8,14,16-17,21H,9-13H2,1-3H3/t14-,16+,17+,20+/m0/s1.
What are the key properties of (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 332.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]sulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 101019294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).