S-propyl (Z)-octadec-9-enethioate

C21H40OS — CID 154573047

IUPACS-propyl (Z)-octadec-9-enethioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)SCCC
InChIInChI=1S/C21H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-
InChIKeyHQKHGMJAXNOLQG-QXMHVHEDSA-N
MW340.62 g/mol
LogP7.69
Rot. Bonds17

About S-propyl (Z)-octadec-9-enethioate

S-propyl (Z)-octadec-9-enethioate (PubChem CID 154573047) has the molecular formula C21H40OS and a molecular weight of 340.62 g/mol. Its IUPAC name is S-propyl (Z)-octadec-9-enethioate.

Molecular Properties

Compound NameS-propyl (Z)-octadec-9-enethioate
PubChem CID154573047
Molecular FormulaC21H40OS
Molecular Weight340.62 g/mol
Exact Mass340.28
IUPAC NameS-propyl (Z)-octadec-9-enethioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)SCCC
InChIInChI=1S/C21H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-
InChIKeyHQKHGMJAXNOLQG-QXMHVHEDSA-N
XLogP7.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propyl (Z)-octadec-9-enethioate?
The IUPAC name of S-propyl (Z)-octadec-9-enethioate (CID 154573047) is S-propyl (Z)-octadec-9-enethioate.
What is the SMILES notation for S-propyl (Z)-octadec-9-enethioate?
The canonical SMILES for S-propyl (Z)-octadec-9-enethioate is CCCCCCCC/C=C\CCCCCCCC(=O)SCCC.
What is the InChIKey of S-propyl (Z)-octadec-9-enethioate?
The InChIKey is HQKHGMJAXNOLQG-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11-.
What are the key properties of S-propyl (Z)-octadec-9-enethioate?
S-propyl (Z)-octadec-9-enethioate has a molecular weight of 340.62 g/mol, XLogP of 7.69, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl (Z)-octadec-9-enethioate is sourced from PubChem (CID 154573047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).