1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

C8H15NOS — CID 107023837

IUPAC1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCC1CCN(C(=O)CCS)C1
InChIInChI=1S/C8H15NOS/c1-7-2-4-9(6-7)8(10)3-5-11/h7,11H,2-6H2,1H3
InChIKeyYGWFDDLRHIBLEE-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.17
Rot. Bonds2

About 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 107023837) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
PubChem CID107023837
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCC1CCN(C(=O)CCS)C1
InChIInChI=1S/C8H15NOS/c1-7-2-4-9(6-7)8(10)3-5-11/h7,11H,2-6H2,1H3
InChIKeyYGWFDDLRHIBLEE-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
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-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107028868
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
1-(3-tert-butylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107034817
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525
3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
CID 130627645
4-(dipropylamino)-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 86899016
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
1-(3-ethoxypiperidin-1-yl)-3-sulfanylpropan-1-one
CID 107026169
3-(4-ethylphenyl)-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 110749751
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 72716059

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (CID 107023837) is 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is CC1CCN(C(=O)CCS)C1.
What is the InChIKey of 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is YGWFDDLRHIBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-7-2-4-9(6-7)8(10)3-5-11/h7,11H,2-6H2,1H3.
What are the key properties of 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 173.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 107023837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).