2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one

C8H15NOS — CID 90192409

IUPAC2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one
SMILESCC(CS)C(=O)N1CCCC1
InChIInChI=1S/C8H15NOS/c1-7(6-11)8(10)9-4-2-3-5-9/h7,11H,2-6H2,1H3
InChIKeySAZPWQNAHJUKHN-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.17
Rot. Bonds2

About 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one

2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one (PubChem CID 90192409) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one
PubChem CID90192409
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one
SMILESCC(CS)C(=O)N1CCCC1
InChIInChI=1S/C8H15NOS/c1-7(6-11)8(10)9-4-2-3-5-9/h7,11H,2-6H2,1H3
InChIKeySAZPWQNAHJUKHN-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
The IUPAC name of 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one (CID 90192409) is 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one.
What is the SMILES notation for 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
The canonical SMILES for 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one is CC(CS)C(=O)N1CCCC1.
What is the InChIKey of 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
The InChIKey is SAZPWQNAHJUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-7(6-11)8(10)9-4-2-3-5-9/h7,11H,2-6H2,1H3.
What are the key properties of 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one?
2-methyl-1-pyrrolidin-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 2-methyl-1-pyrrolidin-1-yl-3-sulfanylpropan-1-one is sourced from PubChem (CID 90192409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).