4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one

C8H15NOS — CID 167219015

IUPAC4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one
SMILESCC(S)N1CC(C)(C)CC1=O
InChIInChI=1S/C8H15NOS/c1-6(11)9-5-8(2,3)4-7(9)10/h6,11H,4-5H2,1-3H3
InChIKeyHKTSNDKCHUTZFT-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.52
Rot. Bonds1

About 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one

4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one (PubChem CID 167219015) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one
PubChem CID167219015
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one
SMILESCC(S)N1CC(C)(C)CC1=O
InChIInChI=1S/C8H15NOS/c1-6(11)9-5-8(2,3)4-7(9)10/h6,11H,4-5H2,1-3H3
InChIKeyHKTSNDKCHUTZFT-UHFFFAOYSA-N
XLogP1.52
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.52
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 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one?
The IUPAC name of 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one (CID 167219015) is 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one is CC(S)N1CC(C)(C)CC1=O.
What is the InChIKey of 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one?
The InChIKey is HKTSNDKCHUTZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6(11)9-5-8(2,3)4-7(9)10/h6,11H,4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one?
4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one has a molecular weight of 173.28 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(1-sulfanylethyl)pyrrolidin-2-one is sourced from PubChem (CID 167219015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).