O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate

C19H21NO3S2 — CID 57287196

IUPACO-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate
SMILESO=S(=O)(c1ccccc1)N1CCC[C@H]1C(=S)OCCc1ccccc1
InChIInChI=1S/C19H21NO3S2/c21-25(22,17-10-5-2-6-11-17)20-14-7-12-18(20)19(24)23-15-13-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyZFXMSSGSIZSPNV-SFHVURJKSA-N
MW375.52 g/mol
LogP3.43
Rot. Bonds6

About O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate

O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate (PubChem CID 57287196) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate
PubChem CID57287196
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC NameO-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate
SMILESO=S(=O)(c1ccccc1)N1CCC[C@H]1C(=S)OCCc1ccccc1
InChIInChI=1S/C19H21NO3S2/c21-25(22,17-10-5-2-6-11-17)20-14-7-12-18(20)19(24)23-15-13-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyZFXMSSGSIZSPNV-SFHVURJKSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
1-(benzenesulfonyl)pyrrolidin-2-amine
CID 19623298
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067

Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate (CID 57287196) is O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate is O=S(=O)(c1ccccc1)N1CCC[C@H]1C(=S)OCCc1ccccc1.
What is the InChIKey of O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate?
The InChIKey is ZFXMSSGSIZSPNV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO3S2/c21-25(22,17-10-5-2-6-11-17)20-14-7-12-18(20)19(24)23-15-13-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1.
What are the key properties of O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate?
O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate has a molecular weight of 375.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) (2S)-1-(benzenesulfonyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 57287196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).