1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one

C11H21NOS — CID 141416597

IUPAC1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one
SMILESCCC(C)C(S)CCN1CCCC1=O
InChIInChI=1S/C11H21NOS/c1-3-9(2)10(14)6-8-12-7-4-5-11(12)13/h9-10,14H,3-8H2,1-2H3
InChIKeyLYUBEJZLIJEDTD-UHFFFAOYSA-N
MW215.36 g/mol
LogP2.34
Rot. Bonds5

About 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one

1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one (PubChem CID 141416597) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one
PubChem CID141416597
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one
SMILESCCC(C)C(S)CCN1CCCC1=O
InChIInChI=1S/C11H21NOS/c1-3-9(2)10(14)6-8-12-7-4-5-11(12)13/h9-10,14H,3-8H2,1-2H3
InChIKeyLYUBEJZLIJEDTD-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one (CID 141416597) is 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one is CCC(C)C(S)CCN1CCCC1=O.
What is the InChIKey of 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
The InChIKey is LYUBEJZLIJEDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c1-3-9(2)10(14)6-8-12-7-4-5-11(12)13/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one has a molecular weight of 215.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-sulfanylhexyl)pyrrolidin-2-one is sourced from PubChem (CID 141416597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).