propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate

C17H22O3S — CID 101125685

IUPACpropan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
SMILESCc1ccc(S(=O)C2=CCC[C@@H]2CC(=O)OC(C)C)cc1
InChIInChI=1S/C17H22O3S/c1-12(2)20-17(18)11-14-5-4-6-16(14)21(19)15-9-7-13(3)8-10-15/h6-10,12,14H,4-5,11H2,1-3H3/t14-,21?/m1/s1
InChIKeyQSROFWIRHZURLC-CKAQCJTGSA-N
MW306.43 g/mol
LogP3.74
Rot. Bonds5

About propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate

propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate (PubChem CID 101125685) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
PubChem CID101125685
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Namepropan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
SMILESCc1ccc(S(=O)C2=CCC[C@@H]2CC(=O)OC(C)C)cc1
InChIInChI=1S/C17H22O3S/c1-12(2)20-17(18)11-14-5-4-6-16(14)21(19)15-9-7-13(3)8-10-15/h6-10,12,14H,4-5,11H2,1-3H3/t14-,21?/m1/s1
InChIKeyQSROFWIRHZURLC-CKAQCJTGSA-N
XLogP3.74
TPSA43.37 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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125676
methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125677
methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate
CID 11369889
propan-2-yl 2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetate
CID 83983182
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
propan-2-yl N-formyl-N-[(4-methylphenyl)methyl]carbamate
CID 142928968
propan-2-yl 2-(4-oxocyclohexyl)acetate
CID 167515528
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
CID 102463367

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate (CID 101125685) is propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate is Cc1ccc(S(=O)C2=CCC[C@@H]2CC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The InChIKey is QSROFWIRHZURLC-CKAQCJTGSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12(2)20-17(18)11-14-5-4-6-16(14)21(19)15-9-7-13(3)8-10-15/h6-10,12,14H,4-5,11H2,1-3H3/t14-,21?/m1/s1.
What are the key properties of propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate has a molecular weight of 306.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 101125685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).