2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one

C18H22O4S — CID 10759162

IUPAC2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C(S(=O)c2ccccc2)=CCCC1CCC1OCCCO1
InChIInChI=1S/C18H22O4S/c19-18-14(10-11-17-21-12-5-13-22-17)6-4-9-16(18)23(20)15-7-2-1-3-8-15/h1-3,7-9,14,17H,4-6,10-13H2
InChIKeyOVMFJSJSOPFCEB-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.20
Rot. Bonds5

About 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one

2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 10759162) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
PubChem CID10759162
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C(S(=O)c2ccccc2)=CCCC1CCC1OCCCO1
InChIInChI=1S/C18H22O4S/c19-18-14(10-11-17-21-12-5-13-22-17)6-4-9-16(18)23(20)15-7-2-1-3-8-15/h1-3,7-9,14,17H,4-6,10-13H2
InChIKeyOVMFJSJSOPFCEB-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10805652
2-[2-(1,3-Dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
CID 134932974
4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
CID 10520037
6-[2-(1,3-Dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10781835
6-[2-(1,3-Dioxolan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10804471
4-(Benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
CID 12827098
2-(benzenesulfonyl)-1-[(6S)-4-methyl-6-(oxan-2-yloxymethyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 101876370
2-(benzenesulfonyl)-1-[(6S)-4-(4-methylpent-3-enyl)-6-(oxan-2-yloxymethyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 101876375
2-(benzenesulfonyl)-1-[(6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-(oxan-2-yloxymethyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 101876379

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one (CID 10759162) is 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one is O=C1C(S(=O)c2ccccc2)=CCCC1CCC1OCCCO1.
What is the InChIKey of 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is OVMFJSJSOPFCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c19-18-14(10-11-17-21-12-5-13-22-17)6-4-9-16(18)23(20)15-7-2-1-3-8-15/h1-3,7-9,14,17H,4-6,10-13H2.
What are the key properties of 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one?
2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 334.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).