2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one

C10H19NOS — CID 90784778

IUPAC2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one
SMILESCC(C)C(C)(S)C(=O)N1CCCC1
InChIInChI=1S/C10H19NOS/c1-8(2)10(3,13)9(12)11-6-4-5-7-11/h8,13H,4-7H2,1-3H3
InChIKeySJHOFEKETHQWFD-UHFFFAOYSA-N
MW201.33 g/mol
LogP1.95
Rot. Bonds2

About 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one

2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one (PubChem CID 90784778) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one
PubChem CID90784778
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one
SMILESCC(C)C(C)(S)C(=O)N1CCCC1
InChIInChI=1S/C10H19NOS/c1-8(2)10(3,13)9(12)11-6-4-5-7-11/h8,13H,4-7H2,1-3H3
InChIKeySJHOFEKETHQWFD-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 51.95
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 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one?
The IUPAC name of 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one (CID 90784778) is 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one.
What is the SMILES notation for 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one?
The canonical SMILES for 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one is CC(C)C(C)(S)C(=O)N1CCCC1.
What is the InChIKey of 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one?
The InChIKey is SJHOFEKETHQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-8(2)10(3,13)9(12)11-6-4-5-7-11/h8,13H,4-7H2,1-3H3.
What are the key properties of 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one?
2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one has a molecular weight of 201.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-pyrrolidin-1-yl-2-sulfanylbutan-1-one is sourced from PubChem (CID 90784778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).