2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone

C13H17NO3S — CID 142625614

IUPAC2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone
SMILESCOc1ccc([S@@](=O)CC(=O)C2CCCN2)cc1
InChIInChI=1S/C13H17NO3S/c1-17-10-4-6-11(7-5-10)18(16)9-13(15)12-3-2-8-14-12/h4-7,12,14H,2-3,8-9H2,1H3/t12?,18-/m0/s1
InChIKeyGQRUDDCDUAHIJH-ZJFPTPTDSA-N
MW267.35 g/mol
LogP1.12
Rot. Bonds5

About 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone

2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone (PubChem CID 142625614) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone
PubChem CID142625614
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone
SMILESCOc1ccc([S@@](=O)CC(=O)C2CCCN2)cc1
InChIInChI=1S/C13H17NO3S/c1-17-10-4-6-11(7-5-10)18(16)9-13(15)12-3-2-8-14-12/h4-7,12,14H,2-3,8-9H2,1H3/t12?,18-/m0/s1
InChIKeyGQRUDDCDUAHIJH-ZJFPTPTDSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfinyl-1-pyrrolidin-2-ylethanone
CID 142625616
1-cyclohexyl-2-(4-methoxyphenyl)sulfinylethanone
CID 113449619
N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908
N-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 60738708
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
(2S)-N-[cyclopropyl-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 61253815
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119272234
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 119313382
tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 158785560
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
2-(2-fluoro-3-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547496

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone?
The IUPAC name of 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone (CID 142625614) is 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone.
What is the SMILES notation for 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone?
The canonical SMILES for 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone is COc1ccc([S@@](=O)CC(=O)C2CCCN2)cc1.
What is the InChIKey of 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone?
The InChIKey is GQRUDDCDUAHIJH-ZJFPTPTDSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-10-4-6-11(7-5-10)18(16)9-13(15)12-3-2-8-14-12/h4-7,12,14H,2-3,8-9H2,1H3/t12?,18-/m0/s1.
What are the key properties of 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone?
2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone has a molecular weight of 267.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-methoxyphenyl)sulfinyl]-1-pyrrolidin-2-ylethanone is sourced from PubChem (CID 142625614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).