5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one

C9H18N2OS — CID 107530256

IUPAC5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one
SMILESCC(N)CCSCC1CCC(=O)N1
InChIInChI=1S/C9H18N2OS/c1-7(10)4-5-13-6-8-2-3-9(12)11-8/h7-8H,2-6,10H2,1H3,(H,11,12)
InChIKeyJNEYFFXKOLOFLP-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.74
Rot. Bonds5

About 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one

5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 107530256) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one
PubChem CID107530256
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one
SMILESCC(N)CCSCC1CCC(=O)N1
InChIInChI=1S/C9H18N2OS/c1-7(10)4-5-13-6-8-2-3-9(12)11-8/h7-8H,2-6,10H2,1H3,(H,11,12)
InChIKeyJNEYFFXKOLOFLP-UHFFFAOYSA-N
XLogP0.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(dodecylsulfanylmethyl)pyrrolidin-2-one
CID 56659135
2-formamido-4-[(5-oxopyrrolidin-2-yl)methylsulfanyl]butanoic acid
CID 107530205
5-(3-aminobutylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 66233469
5-[(4-methylsulfanylbutan-2-ylamino)methyl]pyrrolidin-2-one
CID 107529971
5-(2,3-dimethylbutyl)pyrrolidin-2-one
CID 130635210
(5S)-5-(aminomethyl)pyrrolidin-2-one;hydrochloride
CID 86767658
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidin-2-one
CID 107530246
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
CID 107530273
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
CID 66233726
(5S)-5-[(2-methylpropylamino)methyl]pyrrolidin-2-one
CID 139457807
5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-2-one
CID 107530243
(5R)-5-(sulfanylmethyl)pyrrolidin-2-one
CID 59949416

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one (CID 107530256) is 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one is CC(N)CCSCC1CCC(=O)N1.
What is the InChIKey of 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is JNEYFFXKOLOFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(10)4-5-13-6-8-2-3-9(12)11-8/h7-8H,2-6,10H2,1H3,(H,11,12).
What are the key properties of 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one?
5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one has a molecular weight of 202.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminobutylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 107530256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).