1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one

C14H19NOS2 — CID 72717836

IUPAC1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one
SMILESCSC1CCN(C(=O)CCSc2ccccc2)C1
InChIInChI=1S/C14H19NOS2/c1-17-13-7-9-15(11-13)14(16)8-10-18-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyMDYQJZSCRJBGAS-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.13
Rot. Bonds5

About 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one

1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one (PubChem CID 72717836) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one
PubChem CID72717836
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one
SMILESCSC1CCN(C(=O)CCSc2ccccc2)C1
InChIInChI=1S/C14H19NOS2/c1-17-13-7-9-15(11-13)14(16)8-10-18-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyMDYQJZSCRJBGAS-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
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1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
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3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
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4-(2-Phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
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1-Methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761289
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565
N-methyl-2-phenylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
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AC1Lgqzx
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one (CID 72717836) is 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one is CSC1CCN(C(=O)CCSc2ccccc2)C1.
What is the InChIKey of 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one?
The InChIKey is MDYQJZSCRJBGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-17-13-7-9-15(11-13)14(16)8-10-18-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one?
1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one has a molecular weight of 281.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpyrrolidin-1-yl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 72717836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).