(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane

C15H19FO3S — CID 10780420

IUPAC(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
SMILESCc1ccc([S@@](=O)C[C@@]23CO[C@@](C)(CC[C@@H]2F)O3)cc1
InChIInChI=1S/C15H19FO3S/c1-11-3-5-12(6-4-11)20(17)10-15-9-18-14(2,19-15)8-7-13(15)16/h3-6,13H,7-10H2,1-2H3/t13-,14+,15-,20-/m0/s1
InChIKeyFVNFGJLMOFKUCH-YYQBIWNASA-N
MW298.38 g/mol
LogP2.74
Rot. Bonds3

About (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 10780420) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
PubChem CID10780420
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
SMILESCc1ccc([S@@](=O)C[C@@]23CO[C@@](C)(CC[C@@H]2F)O3)cc1
InChIInChI=1S/C15H19FO3S/c1-11-3-5-12(6-4-11)20(17)10-15-9-18-14(2,19-15)8-7-13(15)16/h3-6,13H,7-10H2,1-2H3/t13-,14+,15-,20-/m0/s1
InChIKeyFVNFGJLMOFKUCH-YYQBIWNASA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1R,2R,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10708053
(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10802860
(1R,2R,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfinylmethyl]-6,8-dioxabicyclo[3.2.1]octane
CID 101025301
(1S,2S,5R)-5-methyl-2-(4-methylphenyl)sulfinyl-1-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 101168680
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
(1R,2R,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10827944
(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 90661825
(5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 366362
3-(Benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 494894
1-(4-Methylphenyl)sulfinyl-2,7,10-trioxadispiro[2.2.46.23]dodecane
CID 12182740
(2R,4S,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637129

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane (CID 10780420) is (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane is Cc1ccc([S@@](=O)C[C@@]23CO[C@@](C)(CC[C@@H]2F)O3)cc1.
What is the InChIKey of (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is FVNFGJLMOFKUCH-YYQBIWNASA-N. The full InChI is InChI=1S/C15H19FO3S/c1-11-3-5-12(6-4-11)20(17)10-15-9-18-14(2,19-15)8-7-13(15)16/h3-6,13H,7-10H2,1-2H3/t13-,14+,15-,20-/m0/s1.
What are the key properties of (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 298.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-fluoro-5-methyl-1-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 10780420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).