S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate

C12H19NOS — CID 121012499

IUPACS-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate
SMILESC=CCC/C=C(/C)C(=O)SN1CCCC1
InChIInChI=1S/C12H19NOS/c1-3-4-5-8-11(2)12(14)15-13-9-6-7-10-13/h3,8H,1,4-7,9-10H2,2H3/b11-8-
InChIKeyBWPUBFWDYMRBBE-FLIBITNWSA-N
MW225.36 g/mol
LogP3.17
Rot. Bonds5

About S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate

S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate (PubChem CID 121012499) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate.

Molecular Properties

Compound NameS-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate
PubChem CID121012499
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameS-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate
SMILESC=CCC/C=C(/C)C(=O)SN1CCCC1
InChIInChI=1S/C12H19NOS/c1-3-4-5-8-11(2)12(14)15-13-9-6-7-10-13/h3,8H,1,4-7,9-10H2,2H3/b11-8-
InChIKeyBWPUBFWDYMRBBE-FLIBITNWSA-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 (2Z)-2-methylhepta-2,6-dienethioate?
The IUPAC name of S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate (CID 121012499) is S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate.
What is the SMILES notation for S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate?
The canonical SMILES for S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate is C=CCC/C=C(/C)C(=O)SN1CCCC1.
What is the InChIKey of S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate?
The InChIKey is BWPUBFWDYMRBBE-FLIBITNWSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-4-5-8-11(2)12(14)15-13-9-6-7-10-13/h3,8H,1,4-7,9-10H2,2H3/b11-8-.
What are the key properties of S-pyrrolidin-1-yl (2Z)-2-methylhepta-2,6-dienethioate?
S-pyrrolidin-1-yl (2Z)-2-methylhepta-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 (2Z)-2-methylhepta-2,6-dienethioate is sourced from PubChem (CID 121012499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).