S-prop-2-enyl octanethioate

C11H20OS — CID 87585093

IUPACS-prop-2-enyl octanethioate
SMILESC=CCSC(=O)CCCCCCC
InChIInChI=1S/C11H20OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
InChIKeyVJDHKSKXIRGYEB-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.79
Rot. Bonds8

About S-prop-2-enyl octanethioate

S-prop-2-enyl octanethioate (PubChem CID 87585093) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is S-prop-2-enyl octanethioate.

Molecular Properties

Compound NameS-prop-2-enyl octanethioate
PubChem CID87585093
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC NameS-prop-2-enyl octanethioate
SMILESC=CCSC(=O)CCCCCCC
InChIInChI=1S/C11H20OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
InChIKeyVJDHKSKXIRGYEB-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.79
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-prop-2-enyl octanethioate?
The IUPAC name of S-prop-2-enyl octanethioate (CID 87585093) is S-prop-2-enyl octanethioate.
What is the SMILES notation for S-prop-2-enyl octanethioate?
The canonical SMILES for S-prop-2-enyl octanethioate is C=CCSC(=O)CCCCCCC.
What is the InChIKey of S-prop-2-enyl octanethioate?
The InChIKey is VJDHKSKXIRGYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of S-prop-2-enyl octanethioate?
S-prop-2-enyl octanethioate has a molecular weight of 200.35 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl octanethioate is sourced from PubChem (CID 87585093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).