2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione

C18H22O4S — CID 53423673

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione
SMILESCC1(C)OCC(C(Sc2ccccc2)C2C(=O)CCCC2=O)O1
InChIInChI=1S/C18H22O4S/c1-18(2)21-11-15(22-18)17(23-12-7-4-3-5-8-12)16-13(19)9-6-10-14(16)20/h3-5,7-8,15-17H,6,9-11H2,1-2H3
InChIKeyRWBUSRCRQJQKCN-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.24
Rot. Bonds4

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione (PubChem CID 53423673) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione
PubChem CID53423673
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione
SMILESCC1(C)OCC(C(Sc2ccccc2)C2C(=O)CCCC2=O)O1
InChIInChI=1S/C18H22O4S/c1-18(2)21-11-15(22-18)17(23-12-7-4-3-5-8-12)16-13(19)9-6-10-14(16)20/h3-5,7-8,15-17H,6,9-11H2,1-2H3
InChIKeyRWBUSRCRQJQKCN-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
CID 143726041
S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10864666
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 71578777
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 132514267

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione (CID 53423673) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione is CC1(C)OCC(C(Sc2ccccc2)C2C(=O)CCCC2=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione?
The InChIKey is RWBUSRCRQJQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S/c1-18(2)21-11-15(22-18)17(23-12-7-4-3-5-8-12)16-13(19)9-6-10-14(16)20/h3-5,7-8,15-17H,6,9-11H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione has a molecular weight of 334.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-phenylsulfanylmethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 53423673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).