5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one

C16H22O4S — CID 11066871

IUPAC5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one
SMILESCc1ccc([S@@](=O)CC(=O)CCCC2(C)OCCO2)cc1
InChIInChI=1S/C16H22O4S/c1-13-5-7-15(8-6-13)21(18)12-14(17)4-3-9-16(2)19-10-11-20-16/h5-8H,3-4,9-12H2,1-2H3/t21-/m0/s1
InChIKeyYBIMIFNLERCQIA-NRFANRHFSA-N
MW310.41 g/mol
LogP2.61
Rot. Bonds7

About 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one

5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one (PubChem CID 11066871) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one.

Molecular Properties

Compound Name5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one
PubChem CID11066871
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one
SMILESCc1ccc([S@@](=O)CC(=O)CCCC2(C)OCCO2)cc1
InChIInChI=1S/C16H22O4S/c1-13-5-7-15(8-6-13)21(18)12-14(17)4-3-9-16(2)19-10-11-20-16/h5-8H,3-4,9-12H2,1-2H3/t21-/m0/s1
InChIKeyYBIMIFNLERCQIA-NRFANRHFSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one with MolForge

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Related Compounds

9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
(4R,5S)-4-ethyl-2,2-dimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 101757726
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
methyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 134855482
8-(4-Methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
CID 134959673
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one?
The IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one (CID 11066871) is 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one.
What is the SMILES notation for 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one?
The canonical SMILES for 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one is Cc1ccc([S@@](=O)CC(=O)CCCC2(C)OCCO2)cc1.
What is the InChIKey of 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one?
The InChIKey is YBIMIFNLERCQIA-NRFANRHFSA-N. The full InChI is InChI=1S/C16H22O4S/c1-13-5-7-15(8-6-13)21(18)12-14(17)4-3-9-16(2)19-10-11-20-16/h5-8H,3-4,9-12H2,1-2H3/t21-/m0/s1.
What are the key properties of 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one?
5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one has a molecular weight of 310.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-dioxolan-2-yl)-1-[(S)-(4-methylphenyl)sulfinyl]pentan-2-one is sourced from PubChem (CID 11066871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).