(E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one

C10H17NOS — CID 146303123

IUPAC(E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one
SMILESCSC1CCN(C/C=C/C(C)=O)C1
InChIInChI=1S/C10H17NOS/c1-9(12)4-3-6-11-7-5-10(8-11)13-2/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyOFAVYLGKFTTWOV-ONEGZZNKSA-N
MW199.32 g/mol
LogP1.57
Rot. Bonds4

About (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one

(E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one (PubChem CID 146303123) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one
PubChem CID146303123
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name(E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one
SMILESCSC1CCN(C/C=C/C(C)=O)C1
InChIInChI=1S/C10H17NOS/c1-9(12)4-3-6-11-7-5-10(8-11)13-2/h3-4,10H,5-8H2,1-2H3/b4-3+
InChIKeyOFAVYLGKFTTWOV-ONEGZZNKSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one (CID 146303123) is (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one is CSC1CCN(C/C=C/C(C)=O)C1.
What is the InChIKey of (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one?
The InChIKey is OFAVYLGKFTTWOV-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NOS/c1-9(12)4-3-6-11-7-5-10(8-11)13-2/h3-4,10H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one?
(E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one has a molecular weight of 199.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-methylsulfanylpyrrolidin-1-yl)pent-3-en-2-one is sourced from PubChem (CID 146303123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).