1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one

C16H22O4S — CID 10902984

IUPAC1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one
SMILESCCCC1(CC(=O)C[S@](=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C16H22O4S/c1-3-8-16(19-9-10-20-16)11-14(17)12-21(18)15-6-4-13(2)5-7-15/h4-7H,3,8-12H2,1-2H3/t21-/m0/s1
InChIKeyQQMRLLHCPBJASX-NRFANRHFSA-N
MW310.41 g/mol
LogP2.61
Rot. Bonds7

About 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one

1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one (PubChem CID 10902984) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one
PubChem CID10902984
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one
SMILESCCCC1(CC(=O)C[S@](=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C16H22O4S/c1-3-8-16(19-9-10-20-16)11-14(17)12-21(18)15-6-4-13(2)5-7-15/h4-7H,3,8-12H2,1-2H3/t21-/m0/s1
InChIKeyQQMRLLHCPBJASX-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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
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
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
Lithium 2-methyl-2-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolane
CID 135051165
2-[2-[(R)-(4-methylphenyl)sulfinyl]ethyl]-1,3-dioxolane
CID 139037149
(4R)-2,2-dimethyl-4-(4-methylphenyl)sulfanyl-1,3-dioxolane
CID 166448507
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfinylmethyl] 2,2,2-trifluoroacetate
CID 101757727
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
CID 10979362
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one?
The IUPAC name of 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one (CID 10902984) is 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one.
What is the SMILES notation for 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one?
The canonical SMILES for 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one is CCCC1(CC(=O)C[S@](=O)c2ccc(C)cc2)OCCO1.
What is the InChIKey of 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one?
The InChIKey is QQMRLLHCPBJASX-NRFANRHFSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-8-16(19-9-10-20-16)11-14(17)12-21(18)15-6-4-13(2)5-7-15/h4-7H,3,8-12H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one?
1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-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 1-[(S)-(4-methylphenyl)sulfinyl]-3-(2-propyl-1,3-dioxolan-2-yl)propan-2-one is sourced from PubChem (CID 10902984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).