[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate

C20H24O2S — CID 15189893

IUPAC[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
SMILESCSC[C@]12CC[C@H](C[C@H]1OC(=O)C#Cc1ccccc1)C2(C)C
InChIInChI=1S/C20H24O2S/c1-19(2)16-11-12-20(19,14-23-3)17(13-16)22-18(21)10-9-15-7-5-4-6-8-15/h4-8,16-17H,11-14H2,1-3H3/t16-,17-,20-/m1/s1
InChIKeyIWPNFSAIPPXWHB-MBOZVWFJSA-N
MW328.48 g/mol
LogP4.14
Rot. Bonds3

About [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate

[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate (PubChem CID 15189893) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
PubChem CID15189893
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
SMILESCSC[C@]12CC[C@H](C[C@H]1OC(=O)C#Cc1ccccc1)C2(C)C
InChIInChI=1S/C20H24O2S/c1-19(2)16-11-12-20(19,14-23-3)17(13-16)22-18(21)10-9-15-7-5-4-6-8-15/h4-8,16-17H,11-14H2,1-3H3/t16-,17-,20-/m1/s1
InChIKeyIWPNFSAIPPXWHB-MBOZVWFJSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 51003959
(1R,2R,6S,7S)-4-[[(1R,2R,4S)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-5-methyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 100929197
carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 51022400
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
1-(3-phenylprop-2-ynyl)-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 98311818
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1R,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 5-phenylpenta-2,3-dienoate
CID 101370178
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate?
The IUPAC name of [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate (CID 15189893) is [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate.
What is the SMILES notation for [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate?
The canonical SMILES for [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate is CSC[C@]12CC[C@H](C[C@H]1OC(=O)C#Cc1ccccc1)C2(C)C.
What is the InChIKey of [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate?
The InChIKey is IWPNFSAIPPXWHB-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H24O2S/c1-19(2)16-11-12-20(19,14-23-3)17(13-16)22-18(21)10-9-15-7-5-4-6-8-15/h4-8,16-17H,11-14H2,1-3H3/t16-,17-,20-/m1/s1.
What are the key properties of [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate?
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate has a molecular weight of 328.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate is sourced from PubChem (CID 15189893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).