1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

C9H17NOS — CID 107032417

IUPAC1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCC1(C)CCN(C(=O)CCS)C1
InChIInChI=1S/C9H17NOS/c1-9(2)4-5-10(7-9)8(11)3-6-12/h12H,3-7H2,1-2H3
InChIKeyLNMSMHCRUSMWJL-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.56
Rot. Bonds2

About 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 107032417) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
PubChem CID107032417
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCC1(C)CCN(C(=O)CCS)C1
InChIInChI=1S/C9H17NOS/c1-9(2)4-5-10(7-9)8(11)3-6-12/h12H,3-7H2,1-2H3
InChIKeyLNMSMHCRUSMWJL-UHFFFAOYSA-N
XLogP1.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.56
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

2-Methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one
CID 90192409
1-(2-Sulfanylbutyl)pyrrolidin-2-one
CID 19812523
2-(3-Methylbutyl)-1,2-thiazolidin-3-one
CID 20625979
N,N-diethyl-4-methyl-1,2-dithiolane-4-carboxamide
CID 45111295
(4-Methyldithiolan-4-yl)-pyrrolidin-1-ylmethanone
CID 45111439
2,3,3-Trimethyl-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 58364454
3,3-Dimethyl-1-(1,3-thiazolidin-3-yl)butan-1-one
CID 58364481
1-(3,3-Dimethylpyrrolidin-1-yl)propan-1-one
CID 79036719
1-(3,3-Dimethylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 79036755
1,3-Dimethyl-4-sulfanylpyrrolidin-2-one
CID 88282333
1,4-Dimethyl-3-sulfanylpyrrolidin-2-one
CID 88282334
2,3-Dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one
CID 90784778

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (CID 107032417) is 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is CC1(C)CCN(C(=O)CCS)C1.
What is the InChIKey of 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is LNMSMHCRUSMWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-9(2)4-5-10(7-9)8(11)3-6-12/h12H,3-7H2,1-2H3.
What are the key properties of 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 187.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 107032417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).