(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane

C13H20OS — CID 51003959

IUPAC(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
SMILESC#CO[C@@H]1C[C@@H]2CC[C@@]1(CSC)C2(C)C
InChIInChI=1S/C13H20OS/c1-5-14-11-8-10-6-7-13(11,9-15-4)12(10,2)3/h1,10-11H,6-9H2,2-4H3/t10-,11+,13-/m0/s1
InChIKeyAUOVKXHBXRWLLT-LOWVWBTDSA-N
MW224.37 g/mol
LogP3.15
Rot. Bonds3

About (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane

(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane (PubChem CID 51003959) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
PubChem CID51003959
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
SMILESC#CO[C@@H]1C[C@@H]2CC[C@@]1(CSC)C2(C)C
InChIInChI=1S/C13H20OS/c1-5-14-11-8-10-6-7-13(11,9-15-4)12(10,2)3/h1,10-11H,6-9H2,2-4H3/t10-,11+,13-/m0/s1
InChIKeyAUOVKXHBXRWLLT-LOWVWBTDSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane with MolForge

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Related Compounds

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-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
(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
(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 11013025
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 12859587
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
CID 6581701
(1R,2R,6S,7S)-4-[[(1R,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]sulfanyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11810535
2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 6451629
(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 171803242

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane (CID 51003959) is (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane is C#CO[C@@H]1C[C@@H]2CC[C@@]1(CSC)C2(C)C.
What is the InChIKey of (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The InChIKey is AUOVKXHBXRWLLT-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H20OS/c1-5-14-11-8-10-6-7-13(11,9-15-4)12(10,2)3/h1,10-11H,6-9H2,2-4H3/t10-,11+,13-/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane has a molecular weight of 224.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 51003959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).