1-(3-sulfanylpyrrolidin-1-yl)butan-1-one

C8H15NOS — CID 165402079

IUPAC1-(3-sulfanylpyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(S)C1
InChIInChI=1S/C8H15NOS/c1-2-3-8(10)9-5-4-7(11)6-9/h7,11H,2-6H2,1H3
InChIKeyFJWGOLLVLYQMHD-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.32
Rot. Bonds2

About 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one

1-(3-sulfanylpyrrolidin-1-yl)butan-1-one (PubChem CID 165402079) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-sulfanylpyrrolidin-1-yl)butan-1-one
PubChem CID165402079
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-(3-sulfanylpyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCC(S)C1
InChIInChI=1S/C8H15NOS/c1-2-3-8(10)9-5-4-7(11)6-9/h7,11H,2-6H2,1H3
InChIKeyFJWGOLLVLYQMHD-UHFFFAOYSA-N
XLogP1.32
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 172646211
1-butanoyl-3-methylpiperidine-4-carboxylic acid
CID 20606403
1-[3-methyl-4-(methylamino)piperidin-1-yl]butan-1-one
CID 114498153
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837
1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one
CID 165439552
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
1-butanoylpiperidine-4-carbonitrile
CID 39237347
2-amino-1-(3-sulfanylpiperidin-1-yl)ethanone
CID 84755275
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486

Frequently Asked Questions

What is the IUPAC name of 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one (CID 165402079) is 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one is CCCC(=O)N1CCC(S)C1.
What is the InChIKey of 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one?
The InChIKey is FJWGOLLVLYQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-2-3-8(10)9-5-4-7(11)6-9/h7,11H,2-6H2,1H3.
What are the key properties of 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one?
1-(3-sulfanylpyrrolidin-1-yl)butan-1-one has a molecular weight of 173.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-sulfanylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 165402079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).