8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane

C19H27FO3S — CID 157168676

IUPAC8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)S(=O)CC1(c2cccc(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H27FO3S/c1-17(2,3)24(21)14-18(15-5-4-6-16(20)13-15)7-9-19(10-8-18)22-11-12-23-19/h4-6,13H,7-12,14H2,1-3H3
InChIKeyPDVXRYBBXDEQFP-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.93
Rot. Bonds3

About 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane

8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 157168676) has the molecular formula C19H27FO3S and a molecular weight of 354.49 g/mol. Its IUPAC name is 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane
PubChem CID157168676
Molecular FormulaC19H27FO3S
Molecular Weight354.49 g/mol
Exact Mass354.17
IUPAC Name8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)(C)S(=O)CC1(c2cccc(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H27FO3S/c1-17(2,3)24(21)14-18(15-5-4-6-16(20)13-15)7-9-19(10-8-18)22-11-12-23-19/h4-6,13H,7-12,14H2,1-3H3
InChIKeyPDVXRYBBXDEQFP-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(4-Fluorophenyl)-8-methyl-1,4-dioxaspiro[4.5]decane
CID 70833001
N-[1-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propylidene]-2-methylpropane-2-sulfinamide
CID 123362697
5-(Benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
CID 151171815
8-Methyl-8-(2,3,4-trifluorophenyl)-1,4-dioxaspiro[4.5]decane
CID 153313686
8-(4-Fluoro-2-methylphenyl)-8-(2-methylbutyl)-1,4-dioxaspiro[4.5]decane
CID 156796429
7,9-Diphenyl-1,4-dioxa-8-thiaspiro[4.5]-decane
CID 12530025
7,9-Diphenyl-1,4-dioxa-8-thiaspiro[4.5]-decane 8-oxide
CID 19877238
8-(Benzylsulfanylmethyl)-8-phenyl-1,4-dioxaspiro[4.4]nonane
CID 58592530
2-(2-Phenylethyl)-2-(3-propylsulfanylpropyl)-1,3-dioxolane
CID 59132451
7-Phenyl-1,4-dioxa-8-thiaspiro[4.5]decane
CID 59332786
Methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate
CID 87729275
8-Phenyl-8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 140125847

Frequently Asked Questions

What is the IUPAC name of 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane (CID 157168676) is 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane is CC(C)(C)S(=O)CC1(c2cccc(F)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is PDVXRYBBXDEQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO3S/c1-17(2,3)24(21)14-18(15-5-4-6-16(20)13-15)7-9-19(10-8-18)22-11-12-23-19/h4-6,13H,7-12,14H2,1-3H3.
What are the key properties of 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane?
8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 354.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butylsulfinylmethyl)-8-(3-fluorophenyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 157168676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).