S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate

C12H19NOS — CID 121011626

IUPACS-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate
SMILESC/C=C/CC/C=C/C(=O)SN1CCCC1
InChIInChI=1S/C12H19NOS/c1-2-3-4-5-6-9-12(14)15-13-10-7-8-11-13/h2-3,6,9H,4-5,7-8,10-11H2,1H3/b3-2+,9-6+
InChIKeySCASJDXKCKIYLH-SYWUFUJHSA-N
MW225.36 g/mol
LogP3.17
Rot. Bonds5

About S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate

S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate (PubChem CID 121011626) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate.

Molecular Properties

Compound NameS-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate
PubChem CID121011626
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameS-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate
SMILESC/C=C/CC/C=C/C(=O)SN1CCCC1
InChIInChI=1S/C12H19NOS/c1-2-3-4-5-6-9-12(14)15-13-10-7-8-11-13/h2-3,6,9H,4-5,7-8,10-11H2,1H3/b3-2+,9-6+
InChIKeySCASJDXKCKIYLH-SYWUFUJHSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E,6E)-octa-2,6-dienethioate?
The IUPAC name of S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate (CID 121011626) is S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate.
What is the SMILES notation for S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate?
The canonical SMILES for S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate is C/C=C/CC/C=C/C(=O)SN1CCCC1.
What is the InChIKey of S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate?
The InChIKey is SCASJDXKCKIYLH-SYWUFUJHSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-3-4-5-6-9-12(14)15-13-10-7-8-11-13/h2-3,6,9H,4-5,7-8,10-11H2,1H3/b3-2+,9-6+.
What are the key properties of S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate?
S-pyrrolidin-1-yl (2E,6E)-octa-2,6-dienethioate has a molecular weight of 225.36 g/mol, XLogP of 3.17, 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 (2E,6E)-octa-2,6-dienethioate is sourced from PubChem (CID 121011626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).