8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane

C16H20O2S — CID 102573495

IUPAC8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
SMILES[2H]C(Sc1ccc(C)cc1)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O2S/c1-13-2-4-15(5-3-13)19-12-14-6-8-16(9-7-14)17-10-11-18-16/h2-5,12H,6-11H2,1H3/i12D
InChIKeyILMVQEOWSFBBGT-UQBWLURTSA-N
MW277.41 g/mol
LogP4.29
Rot. Bonds2

About 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane

8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane (PubChem CID 102573495) has the molecular formula C16H20O2S and a molecular weight of 277.41 g/mol. Its IUPAC name is 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
PubChem CID102573495
Molecular FormulaC16H20O2S
Molecular Weight277.41 g/mol
Exact Mass277.12
IUPAC Name8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
SMILES[2H]C(Sc1ccc(C)cc1)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H20O2S/c1-13-2-4-15(5-3-13)19-12-14-6-8-16(9-7-14)17-10-11-18-16/h2-5,12H,6-11H2,1H3/i12D
InChIKeyILMVQEOWSFBBGT-UQBWLURTSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
8-(Naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane
CID 102202187
(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
8-(3-(Trifluoromethyl)phenylthio)-1,4-dioxaspiro[4.5]decane
CID 67054767
8-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 68353510
8-[4-(Trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 69192341
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
Cesium;8-[4-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane;fluoride
CID 158810423
8-[Chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 11131224

Frequently Asked Questions

What is the IUPAC name of 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane (CID 102573495) is 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane is [2H]C(Sc1ccc(C)cc1)=C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane?
The InChIKey is ILMVQEOWSFBBGT-UQBWLURTSA-N. The full InChI is InChI=1S/C16H20O2S/c1-13-2-4-15(5-3-13)19-12-14-6-8-16(9-7-14)17-10-11-18-16/h2-5,12H,6-11H2,1H3/i12D.
What are the key properties of 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane?
8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane has a molecular weight of 277.41 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 102573495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).