S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate

C23H27NO3S — CID 22436501

IUPACS-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate
SMILESO=C(SC1CCN(CCCC2(c3ccccc3)OCCO2)C1)c1ccccc1
InChIInChI=1S/C23H27NO3S/c25-22(19-8-3-1-4-9-19)28-21-12-15-24(18-21)14-7-13-23(26-16-17-27-23)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
InChIKeyWOTRTNIZJPKEKC-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.31
Rot. Bonds7

About S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate

S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate (PubChem CID 22436501) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate
PubChem CID22436501
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC NameS-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate
SMILESO=C(SC1CCN(CCCC2(c3ccccc3)OCCO2)C1)c1ccccc1
InChIInChI=1S/C23H27NO3S/c25-22(19-8-3-1-4-9-19)28-21-12-15-24(18-21)14-7-13-23(26-16-17-27-23)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
InChIKeyWOTRTNIZJPKEKC-UHFFFAOYSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-ol
CID 59980469
(4aS,8aS)-6-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-ol
CID 54512027
5-(2-phenyl-1,3-dioxolan-2-yl)pentan-2-ol
CID 68649617
4-(2-benzylphenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]piperidine
CID 12804780
1-[3-[2-(2-methylphenyl)morpholin-4-yl]propyl]piperidine-4-carboxylic acid
CID 138003930
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
2-ethyl-2-phenyl-1,3-dioxolane;methyl benzoate
CID 143933613
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
benzyl 4-(2-butyl-1,3-dioxolan-2-yl)benzoate
CID 59772895
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
N-[3-methoxy-1-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propyl]piperidin-4-yl]benzamide
CID 70049103
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140

Frequently Asked Questions

What is the IUPAC name of S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate?
The IUPAC name of S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate (CID 22436501) is S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate.
What is the SMILES notation for S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate?
The canonical SMILES for S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate is O=C(SC1CCN(CCCC2(c3ccccc3)OCCO2)C1)c1ccccc1.
What is the InChIKey of S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate?
The InChIKey is WOTRTNIZJPKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-22(19-8-3-1-4-9-19)28-21-12-15-24(18-21)14-7-13-23(26-16-17-27-23)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2.
What are the key properties of S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate?
S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate has a molecular weight of 397.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-3-yl] benzenecarbothioate is sourced from PubChem (CID 22436501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).