S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate

C12H17NOS — CID 121012943

IUPACS-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate
SMILESC=CCC(=C=CC)C(=O)SN1CCCC1
InChIInChI=1S/C12H17NOS/c1-3-7-11(8-4-2)12(14)15-13-9-5-6-10-13/h3-4H,1,5-7,9-10H2,2H3
InChIKeyMIYNFFSAPMCTBJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.93
Rot. Bonds4

About S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate

S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate (PubChem CID 121012943) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate.

Molecular Properties

Compound NameS-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate
PubChem CID121012943
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate
SMILESC=CCC(=C=CC)C(=O)SN1CCCC1
InChIInChI=1S/C12H17NOS/c1-3-7-11(8-4-2)12(14)15-13-9-5-6-10-13/h3-4H,1,5-7,9-10H2,2H3
InChIKeyMIYNFFSAPMCTBJ-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-prop-2-enylpenta-2,3-dienethioate?
The IUPAC name of S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate (CID 121012943) is S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate.
What is the SMILES notation for S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate?
The canonical SMILES for S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate is C=CCC(=C=CC)C(=O)SN1CCCC1.
What is the InChIKey of S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate?
The InChIKey is MIYNFFSAPMCTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-7-11(8-4-2)12(14)15-13-9-5-6-10-13/h3-4H,1,5-7,9-10H2,2H3.
What are the key properties of S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate?
S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate has a molecular weight of 223.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrrolidin-1-yl 2-prop-2-enylpenta-2,3-dienethioate is sourced from PubChem (CID 121012943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).