4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one

C11H19NOS — CID 103074087

IUPAC4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
SMILESC=C(CS)CN1CC(CCC)CC1=O
InChIInChI=1S/C11H19NOS/c1-3-4-10-5-11(13)12(7-10)6-9(2)8-14/h10,14H,2-8H2,1H3
InChIKeyHQEFQOWITXWAOP-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.12
Rot. Bonds5

About 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one

4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one (PubChem CID 103074087) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
PubChem CID103074087
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
SMILESC=C(CS)CN1CC(CCC)CC1=O
InChIInChI=1S/C11H19NOS/c1-3-4-10-5-11(13)12(7-10)6-9(2)8-14/h10,14H,2-8H2,1H3
InChIKeyHQEFQOWITXWAOP-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methyl-3-sulfanylhexyl)pyrrolidin-2-one
CID 141416597
1-(5-Methyl-4-sulfanylheptyl)pyrrolidin-2-one
CID 141416653
3-(2-Methylpropyl)-1-prop-2-enyl-5-sulfanylidenepyrrolidin-2-one
CID 161790553
4-Ethyl-1-(4-sulfanylbut-2-enyl)pyrrolidin-2-one
CID 80173332
4-Ethyl-1-(6-sulfanylhexyl)pyrrolidin-2-one
CID 80173419
4-Ethyl-1-[2-(sulfanylmethyl)pentyl]pyrrolidin-2-one
CID 80173595
4-Methyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074011
5-Ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
CID 103074022
5-Propyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
CID 103074027
5-Propan-2-yl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
CID 103074029
5-Methyl-1-[2-(sulfanylmethyl)prop-2-enyl]azepan-2-one
CID 103074030
4-Ethyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074055

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
The IUPAC name of 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one (CID 103074087) is 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one.
What is the SMILES notation for 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
The canonical SMILES for 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one is C=C(CS)CN1CC(CCC)CC1=O.
What is the InChIKey of 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
The InChIKey is HQEFQOWITXWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-4-10-5-11(13)12(7-10)6-9(2)8-14/h10,14H,2-8H2,1H3.
What are the key properties of 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one?
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one has a molecular weight of 213.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 103074087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).