8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane

C16H19ClO3S — CID 11131224

IUPAC8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(S(=O)C(Cl)=C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H19ClO3S/c1-12-2-4-14(5-3-12)21(18)15(17)13-6-8-16(9-7-13)19-10-11-20-16/h2-5H,6-11H2,1H3
InChIKeyZLCBAPUANBNYAR-UHFFFAOYSA-N
MW326.84 g/mol
LogP3.87
Rot. Bonds2

About 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane

8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane (PubChem CID 11131224) has the molecular formula C16H19ClO3S and a molecular weight of 326.84 g/mol. Its IUPAC name is 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
PubChem CID11131224
Molecular FormulaC16H19ClO3S
Molecular Weight326.84 g/mol
Exact Mass326.07
IUPAC Name8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(S(=O)C(Cl)=C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H19ClO3S/c1-12-2-4-14(5-3-12)21(18)15(17)13-6-8-16(9-7-13)19-10-11-20-16/h2-5H,6-11H2,1H3
InChIKeyZLCBAPUANBNYAR-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxaspiro[4.5]decan-8-ol, 8-(4-methylbenzenesulfonate)
CID 567489
6-(2-Methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
CID 10641064
(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 11123156
2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane
CID 11347324
(4R,5S)-4-ethyl-2,2-dimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 101757726
1,1-Ethylenedioxy-3-propargyl-3-(p-tolylsulfonyl)cyclohexane
CID 129723192
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
8-[1-(Benzenesulfinyl)ethylidene]-1,4-dioxaspiro[4.5]decane
CID 134978421
2-[2-[(R)-(4-methylphenyl)sulfinyl]ethyl]-1,3-dioxolane
CID 139037149
(5S)-7-methyl-8-[(S)-(4-methylphenyl)sulfinyl]-1,6-dioxaspiro[4.5]dec-7-ene
CID 139057481
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841
8-[(4-Methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 86052722

Frequently Asked Questions

What is the IUPAC name of 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane (CID 11131224) is 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane is Cc1ccc(S(=O)C(Cl)=C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane?
The InChIKey is ZLCBAPUANBNYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3S/c1-12-2-4-14(5-3-12)21(18)15(17)13-6-8-16(9-7-13)19-10-11-20-16/h2-5H,6-11H2,1H3.
What are the key properties of 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane?
8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane has a molecular weight of 326.84 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 11131224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).