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

C17H32O2S2 — CID 11013025

IUPAC(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
SMILESCCOC(CS[C@@H]1C[C@H]2CC[C@]1(CSC)C2(C)C)OCC
InChIInChI=1S/C17H32O2S2/c1-6-18-15(19-7-2)11-21-14-10-13-8-9-17(14,12-20-5)16(13,3)4/h13-15H,6-12H2,1-5H3/t13-,14-,17-/m1/s1
InChIKeyBSFLTNREVXFGLU-CKEIUWERSA-N
MW332.58 g/mol
LogP4.68
Rot. Bonds9

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

(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane (PubChem CID 11013025) has the molecular formula C17H32O2S2 and a molecular weight of 332.58 g/mol. Its IUPAC name is (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
PubChem CID11013025
Molecular FormulaC17H32O2S2
Molecular Weight332.58 g/mol
Exact Mass332.18
IUPAC Name(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
SMILESCCOC(CS[C@@H]1C[C@H]2CC[C@]1(CSC)C2(C)C)OCC
InChIInChI=1S/C17H32O2S2/c1-6-18-15(19-7-2)11-21-14-10-13-8-9-17(14,12-20-5)16(13,3)4/h13-15H,6-12H2,1-5H3/t13-,14-,17-/m1/s1
InChIKeyBSFLTNREVXFGLU-CKEIUWERSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
carbon monoxide;cobalt;(1R,2R,4S)-2-ethynoxy-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane
CID 51022400
2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 146004628
(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
[(1S,2R,4R)-7,7-dimethyl-1-(methylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl] 3-phenylprop-2-ynoate
CID 15189893
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
CID 6572867
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
(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
ethyl N-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]carbamate
CID 99952297
(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 46177942
(1S,2R,4R)-2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 171803242
2-chloro-1-(chloromethyl)-7,7-dimethylbicyclo[2.2.1]heptane
CID 6451629

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane (CID 11013025) is (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane is CCOC(CS[C@@H]1C[C@H]2CC[C@]1(CSC)C2(C)C)OCC.
What is the InChIKey of (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
The InChIKey is BSFLTNREVXFGLU-CKEIUWERSA-N. The full InChI is InChI=1S/C17H32O2S2/c1-6-18-15(19-7-2)11-21-14-10-13-8-9-17(14,12-20-5)16(13,3)4/h13-15H,6-12H2,1-5H3/t13-,14-,17-/m1/s1.
What are the key properties of (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane?
(1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane has a molecular weight of 332.58 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(2,2-diethoxyethylsulfanyl)-7,7-dimethyl-1-(methylsulfanylmethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 11013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).