2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

C15H18N4OS — CID 124892125

IUPAC2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@@H](n2nccn2)C1
InChIInChI=1S/C15H18N4OS/c20-15(12-21-11-13-4-2-1-3-5-13)18-9-6-14(10-18)19-16-7-8-17-19/h1-5,7-8,14H,6,9-12H2/t14-/m1/s1
InChIKeyMSTVNRKFGAIYLG-CQSZACIVSA-N
MW302.40 g/mol
LogP1.98
Rot. Bonds5

About 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 124892125) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID124892125
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC[C@@H](n2nccn2)C1
InChIInChI=1S/C15H18N4OS/c20-15(12-21-11-13-4-2-1-3-5-13)18-9-6-14(10-18)19-16-7-8-17-19/h1-5,7-8,14H,6,9-12H2/t14-/m1/s1
InChIKeyMSTVNRKFGAIYLG-CQSZACIVSA-N
XLogP1.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
(E)-3-phenyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 121019054
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480
(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892263
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121017227
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (CID 124892125) is 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CC[C@@H](n2nccn2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is MSTVNRKFGAIYLG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-15(12-21-11-13-4-2-1-3-5-13)18-9-6-14(10-18)19-16-7-8-17-19/h1-5,7-8,14H,6,9-12H2/t14-/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 302.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124892125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).