2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane

C17H22O3S — CID 11347324

IUPAC2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane
SMILESCCCC1(CCC#C[S@@](=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C17H22O3S/c1-3-10-17(19-12-13-20-17)11-4-5-14-21(18)16-8-6-15(2)7-9-16/h6-9H,3-4,10-13H2,1-2H3/t21-/m1/s1
InChIKeyOVBIDXBQSSVEFS-OAQYLSRUSA-N
MW306.43 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane

2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane (PubChem CID 11347324) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane
PubChem CID11347324
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane
SMILESCCCC1(CCC#C[S@@](=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C17H22O3S/c1-3-10-17(19-12-13-20-17)11-4-5-14-21(18)16-8-6-15(2)7-9-16/h6-9H,3-4,10-13H2,1-2H3/t21-/m1/s1
InChIKeyOVBIDXBQSSVEFS-OAQYLSRUSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane with MolForge

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Related Compounds

1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13195562
8-[Chloro-(4-methylphenyl)sulfinylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 11131224
(4R,5S)-4-ethyl-2,2-dimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 101757726
1,1-Ethylenedioxy-3-propargyl-3-(p-tolylsulfonyl)cyclohexane
CID 129723192
2-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]ethyl 4-methylbenzenesulfonate
CID 134830619
[(4R,5R)-2,2-dimethyl-5-(3-phenylprop-2-ynyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134942066
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane?
The IUPAC name of 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane (CID 11347324) is 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane.
What is the SMILES notation for 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane?
The canonical SMILES for 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane is CCCC1(CCC#C[S@@](=O)c2ccc(C)cc2)OCCO1.
What is the InChIKey of 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane?
The InChIKey is OVBIDXBQSSVEFS-OAQYLSRUSA-N. The full InChI is InChI=1S/C17H22O3S/c1-3-10-17(19-12-13-20-17)11-4-5-14-21(18)16-8-6-15(2)7-9-16/h6-9H,3-4,10-13H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane?
2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane has a molecular weight of 306.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-(4-methylphenyl)sulfinyl]but-3-ynyl]-2-propyl-1,3-dioxolane is sourced from PubChem (CID 11347324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).