S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate

C12H19NOS — CID 121008292

IUPACS-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate
SMILESC=CC(C/C=C/C)C(=O)SN1CCCC1
InChIInChI=1S/C12H19NOS/c1-3-5-8-11(4-2)12(14)15-13-9-6-7-10-13/h3-5,11H,2,6-10H2,1H3/b5-3+
InChIKeyCZQSQPWQMKZRRS-HWKANZROSA-N
MW225.36 g/mol
LogP3.03
Rot. Bonds5

About S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate

S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate (PubChem CID 121008292) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate.

Molecular Properties

Compound NameS-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate
PubChem CID121008292
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameS-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate
SMILESC=CC(C/C=C/C)C(=O)SN1CCCC1
InChIInChI=1S/C12H19NOS/c1-3-5-8-11(4-2)12(14)15-13-9-6-7-10-13/h3-5,11H,2,6-10H2,1H3/b5-3+
InChIKeyCZQSQPWQMKZRRS-HWKANZROSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate?
The IUPAC name of S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate (CID 121008292) is S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate.
What is the SMILES notation for S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate?
The canonical SMILES for S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate is C=CC(C/C=C/C)C(=O)SN1CCCC1.
What is the InChIKey of S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate?
The InChIKey is CZQSQPWQMKZRRS-HWKANZROSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-5-8-11(4-2)12(14)15-13-9-6-7-10-13/h3-5,11H,2,6-10H2,1H3/b5-3+.
What are the key properties of S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate?
S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate has a molecular weight of 225.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrrolidin-1-yl (E)-2-ethenylhex-4-enethioate is sourced from PubChem (CID 121008292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).