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

C17H20O4S — CID 10805652

IUPAC2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C(S(=O)c2ccccc2)=CCCC1CCC1OCCO1
InChIInChI=1S/C17H20O4S/c18-17-13(9-10-16-20-11-12-21-16)5-4-8-15(17)22(19)14-6-2-1-3-7-14/h1-3,6-8,13,16H,4-5,9-12H2
InChIKeyGQJYUDZLOPDMPB-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.81
Rot. Bonds5

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

2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one (PubChem CID 10805652) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
PubChem CID10805652
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C(S(=O)c2ccccc2)=CCCC1CCC1OCCO1
InChIInChI=1S/C17H20O4S/c18-17-13(9-10-16-20-11-12-21-16)5-4-8-15(17)22(19)14-6-2-1-3-7-14/h1-3,6-8,13,16H,4-5,9-12H2
InChIKeyGQJYUDZLOPDMPB-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
1-[7-(Benzenesulfonyl)-1,4-dioxaspiro[4.5]decan-7-yl]prop-2-en-1-one
CID 15727661
2-(Benzenesulfinyl)-6-[2-(1,3-dioxan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10759162
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
(5R)-2-(benzenesulfinyl)-5-[(1S)-1-methoxy-2-prop-2-enoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohex-2-en-1-one
CID 25017949
3-(1,3-Dioxolan-2-ylmethyl)-3-(4-methylphenyl)sulfonylheptan-2-one
CID 85895737
(4R)-4-(benzenesulfonyl)-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 94037545

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one (CID 10805652) is 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one is O=C1C(S(=O)c2ccccc2)=CCCC1CCC1OCCO1.
What is the InChIKey of 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
The InChIKey is GQJYUDZLOPDMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c18-17-13(9-10-16-20-11-12-21-16)5-4-8-15(17)22(19)14-6-2-1-3-7-14/h1-3,6-8,13,16H,4-5,9-12H2.
What are the key properties of 2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one?
2-(benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one has a molecular weight of 320.41 g/mol, XLogP of 2.81, 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-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10805652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).