2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one

C11H21NOS — CID 147293890

IUPAC2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(S)CC1CCCN1C(=O)C(C)C
InChIInChI=1S/C11H21NOS/c1-8(2)11(13)12-6-4-5-10(12)7-9(3)14/h8-10,14H,4-7H2,1-3H3
InChIKeyCUSPZFJTVAQKAE-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.34
Rot. Bonds3

About 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one

2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 147293890) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one
PubChem CID147293890
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(S)CC1CCCN1C(=O)C(C)C
InChIInChI=1S/C11H21NOS/c1-8(2)11(13)12-6-4-5-10(12)7-9(3)14/h8-10,14H,4-7H2,1-3H3
InChIKeyCUSPZFJTVAQKAE-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.34
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-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one (CID 147293890) is 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one is CC(S)CC1CCCN1C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CUSPZFJTVAQKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-8(2)11(13)12-6-4-5-10(12)7-9(3)14/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 215.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-sulfanylpropyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 147293890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).