1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

C11H21NOS — CID 107034817

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCC(C)(C)C1CCN(C(=O)CCS)C1
InChIInChI=1S/C11H21NOS/c1-11(2,3)9-4-6-12(8-9)10(13)5-7-14/h9,14H,4-8H2,1-3H3
InChIKeyZMAUOMQDBZWGOE-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.20
Rot. Bonds2

About 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 107034817) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
PubChem CID107034817
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCC(C)(C)C1CCN(C(=O)CCS)C1
InChIInChI=1S/C11H21NOS/c1-11(2,3)9-4-6-12(8-9)10(13)5-7-14/h9,14H,4-8H2,1-3H3
InChIKeyZMAUOMQDBZWGOE-UHFFFAOYSA-N
XLogP2.20
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.20
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-[3-(1-Sulfanylethyl)pyrrolidin-1-yl]ethanone
CID 57029786
1-(3-Tert-butylpyrrolidin-1-yl)-3-(2,2-dimethylpropylsulfanyl)propan-1-one
CID 58263667
1-[(3S)-3-tert-butylpyrrolidin-1-yl]ethanone
CID 58394640
1-(3-Tert-butylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 58515317
(2S,3R)-2,3-dimethyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 58542192
1-[3,3-Di(propan-2-yl)pyrrolidin-1-yl]ethanone
CID 58745726
1-(3-Tert-butylpyrrolidin-1-yl)ethanone
CID 59751409
1-(3-Tert-butylpyrrolidin-1-yl)-3-propylsulfanylpropan-1-one
CID 68342306
(2S,3S)-2,3-dimethyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 71121824
1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]ethanone
CID 88979223
1-(3-Tert-butylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 104463793
1-(3-Tert-butylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 104463811

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (CID 107034817) is 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is CC(C)(C)C1CCN(C(=O)CCS)C1.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is ZMAUOMQDBZWGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-11(2,3)9-4-6-12(8-9)10(13)5-7-14/h9,14H,4-8H2,1-3H3.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 215.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 107034817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).