S-methyl (E)-oct-2-enethioate

C9H16OS — CID 13323215

IUPACS-methyl (E)-oct-2-enethioate
SMILESCCCCC/C=C/C(=O)SC
InChIInChI=1S/C9H16OS/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyFCLRSLXQHQQACT-BQYQJAHWSA-N
MW172.29 g/mol
LogP3.01
Rot. Bonds5

About S-methyl (E)-oct-2-enethioate

S-methyl (E)-oct-2-enethioate (PubChem CID 13323215) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-methyl (E)-oct-2-enethioate.

Molecular Properties

Compound NameS-methyl (E)-oct-2-enethioate
PubChem CID13323215
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-methyl (E)-oct-2-enethioate
SMILESCCCCC/C=C/C(=O)SC
InChIInChI=1S/C9H16OS/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeyFCLRSLXQHQQACT-BQYQJAHWSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl (E)-oct-2-enethioate?
The IUPAC name of S-methyl (E)-oct-2-enethioate (CID 13323215) is S-methyl (E)-oct-2-enethioate.
What is the SMILES notation for S-methyl (E)-oct-2-enethioate?
The canonical SMILES for S-methyl (E)-oct-2-enethioate is CCCCC/C=C/C(=O)SC.
What is the InChIKey of S-methyl (E)-oct-2-enethioate?
The InChIKey is FCLRSLXQHQQACT-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+.
What are the key properties of S-methyl (E)-oct-2-enethioate?
S-methyl (E)-oct-2-enethioate has a molecular weight of 172.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (E)-oct-2-enethioate is sourced from PubChem (CID 13323215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).