(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

C15H21NOS2 — CID 96568475

IUPAC(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCS[C@H](C)C(=O)N1CC[C@@H](CSc2ccccc2)C1
InChIInChI=1S/C15H21NOS2/c1-12(18-2)15(17)16-9-8-13(10-16)11-19-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyTYZPGIHCRMEELW-CHWSQXEVSA-N
MW295.47 g/mol
LogP3.38
Rot. Bonds5

About (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one

(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 96568475) has the molecular formula C15H21NOS2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID96568475
Molecular FormulaC15H21NOS2
Molecular Weight295.47 g/mol
Exact Mass295.11
IUPAC Name(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCS[C@H](C)C(=O)N1CC[C@@H](CSc2ccccc2)C1
InChIInChI=1S/C15H21NOS2/c1-12(18-2)15(17)16-9-8-13(10-16)11-19-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyTYZPGIHCRMEELW-CHWSQXEVSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 120668987
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 99784449
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
N-(4-hydroxycyclohexyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 111470923
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one (CID 96568475) is (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is CS[C@H](C)C(=O)N1CC[C@@H](CSc2ccccc2)C1.
What is the InChIKey of (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is TYZPGIHCRMEELW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21NOS2/c1-12(18-2)15(17)16-9-8-13(10-16)11-19-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one?
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 96568475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).