(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol

C23H28O2S — CID 40720953

IUPAC(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@]1(O)CSCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H28O2S/c1-22(2)18-11-12-19(14-18)23(22,24)16-26-15-17-7-6-10-21(13-17)25-20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,23+/m0/s1
InChIKeyCULVDJPYQHYKQJ-YCRNBWNJSA-N
MW368.54 g/mol
LogP5.90
Rot. Bonds6

About (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 40720953) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID40720953
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@]1(O)CSCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H28O2S/c1-22(2)18-11-12-19(14-18)23(22,24)16-26-15-17-7-6-10-21(13-17)25-20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,23+/m0/s1
InChIKeyCULVDJPYQHYKQJ-YCRNBWNJSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
trans-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 88740195
1-[[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methyl]-3-phenoxybenzene
CID 6442896
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea
CID 23185301
2-methyl-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 174891320
1-(2-cyclopentylethyl)-3-phenoxybenzene
CID 91806427
CID 163958367
CID 163958367
(3-phenoxyphenyl)methylphosphane
CID 70930904
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
1-(4-cyclopropylbutyl)-3-phenoxybenzene
CID 150391471

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol (CID 40720953) is (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@H](C2)[C@]1(O)CSCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is CULVDJPYQHYKQJ-YCRNBWNJSA-N. The full InChI is InChI=1S/C23H28O2S/c1-22(2)18-11-12-19(14-18)23(22,24)16-26-15-17-7-6-10-21(13-17)25-20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-16H2,1-2H3/t18-,19+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 368.54 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-3,3-dimethyl-2-[(3-phenoxyphenyl)methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 40720953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).