[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone

C17H23NO2S — CID 97328186

IUPAC[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone
SMILESCC(C)=CCSc1ccccc1C(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C17H23NO2S/c1-13(2)8-10-21-16-6-4-3-5-15(16)17(20)18-9-7-14(11-18)12-19/h3-6,8,14,19H,7,9-12H2,1-2H3/t14-/m0/s1
InChIKeyMBRQDDGFUPYNTP-AWEZNQCLSA-N
MW305.44 g/mol
LogP3.20
Rot. Bonds5

About [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone

[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone (PubChem CID 97328186) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone
PubChem CID97328186
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone
SMILESCC(C)=CCSc1ccccc1C(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C17H23NO2S/c1-13(2)8-10-21-16-6-4-3-5-15(16)17(20)18-9-7-14(11-18)12-19/h3-6,8,14,19H,7,9-12H2,1-2H3/t14-/m0/s1
InChIKeyMBRQDDGFUPYNTP-AWEZNQCLSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256815
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
[(3R)-3-aminopyrrolidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119412080
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindol-3-yl)methanone
CID 166081487
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112625110

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone (CID 97328186) is [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone is CC(C)=CCSc1ccccc1C(=O)N1CC[C@H](CO)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone?
The InChIKey is MBRQDDGFUPYNTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13(2)8-10-21-16-6-4-3-5-15(16)17(20)18-9-7-14(11-18)12-19/h3-6,8,14,19H,7,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone?
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone has a molecular weight of 305.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone is sourced from PubChem (CID 97328186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).