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

C15H19FO2S — CID 10802860

IUPAC(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
SMILESCc1ccc(SC[C@@]23CO[C@@](C)(CC[C@@H]2F)O3)cc1
InChIInChI=1S/C15H19FO2S/c1-11-3-5-12(6-4-11)19-10-15-9-17-14(2,18-15)8-7-13(15)16/h3-6,13H,7-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeySWPGQZIVAGBIDO-ZNMIVQPWSA-N
MW282.38 g/mol
LogP3.72
Rot. Bonds3

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

(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 10802860) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
PubChem CID10802860
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane
SMILESCc1ccc(SC[C@@]23CO[C@@](C)(CC[C@@H]2F)O3)cc1
InChIInChI=1S/C15H19FO2S/c1-11-3-5-12(6-4-11)19-10-15-9-17-14(2,18-15)8-7-13(15)16/h3-6,13H,7-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeySWPGQZIVAGBIDO-ZNMIVQPWSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 155562617
(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-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6,8-dioxabicyclo[3.2.1]octane
CID 10780420
(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
8-[4-(Trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 69192341
(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
8-[(4-Methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 86052722
8-[Deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 102573495

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane (CID 10802860) is (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane is Cc1ccc(SC[C@@]23CO[C@@](C)(CC[C@@H]2F)O3)cc1.
What is the InChIKey of (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is SWPGQZIVAGBIDO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-11-3-5-12(6-4-11)19-10-15-9-17-14(2,18-15)8-7-13(15)16/h3-6,13H,7-10H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,5R)-2-fluoro-5-methyl-1-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 282.38 g/mol, XLogP of 3.72, 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-[(4-methylphenyl)sulfanylmethyl]-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 10802860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).