1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane

C14H18O3S — CID 85239932

IUPAC1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCc1ccc(S(=O)CC23CCC(CO2)CO3)cc1
InChIInChI=1S/C14H18O3S/c1-11-2-4-13(5-3-11)18(15)10-14-7-6-12(8-16-14)9-17-14/h2-5,12H,6-10H2,1H3
InChIKeyJXPBSBVUZNNVQK-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.26
Rot. Bonds3

About 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane

1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 85239932) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane
PubChem CID85239932
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCc1ccc(S(=O)CC23CCC(CO2)CO3)cc1
InChIInChI=1S/C14H18O3S/c1-11-2-4-13(5-3-11)18(15)10-14-7-6-12(8-16-14)9-17-14/h2-5,12H,6-10H2,1H3
InChIKeyJXPBSBVUZNNVQK-UHFFFAOYSA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxan-2-ol
CID 135060236
2-Methyl-3-((4-methylphenyl)sulfinyl)-1,7-dioxaspiro[5.5]undec-2-ene
CID 386664
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
2-[5-(4-Methylphenyl)sulfanyl-5-(4-methylphenyl)sulfinylpentoxy]oxane
CID 13734844
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
3-(1'-Methoxy-2'-p-tolylthiopropyl)oxane
CID 15627224
5-Ethyl-2-(4-methylphenyl)sulfonyloxane
CID 85264948
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
(2R,6R)-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxane
CID 134892782

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane (CID 85239932) is 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane is Cc1ccc(S(=O)CC23CCC(CO2)CO3)cc1.
What is the InChIKey of 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is JXPBSBVUZNNVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-2-4-13(5-3-11)18(15)10-14-7-6-12(8-16-14)9-17-14/h2-5,12H,6-10H2,1H3.
What are the key properties of 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane?
1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 266.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)sulfinylmethyl]-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 85239932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).