S-octyl 2-methylprop-2-enethioate

C12H22OS — CID 71443828

IUPACS-octyl 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCCCCCC
InChIInChI=1S/C12H22OS/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3
InChIKeyMFENTGQNXYHIFR-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.18
Rot. Bonds8

About S-octyl 2-methylprop-2-enethioate

S-octyl 2-methylprop-2-enethioate (PubChem CID 71443828) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is S-octyl 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-octyl 2-methylprop-2-enethioate
PubChem CID71443828
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC NameS-octyl 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCCCCCC
InChIInChI=1S/C12H22OS/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3
InChIKeyMFENTGQNXYHIFR-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.18
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-octyl 2-methylprop-2-enethioate?
The IUPAC name of S-octyl 2-methylprop-2-enethioate (CID 71443828) is S-octyl 2-methylprop-2-enethioate.
What is the SMILES notation for S-octyl 2-methylprop-2-enethioate?
The canonical SMILES for S-octyl 2-methylprop-2-enethioate is C=C(C)C(=O)SCCCCCCCC.
What is the InChIKey of S-octyl 2-methylprop-2-enethioate?
The InChIKey is MFENTGQNXYHIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3.
What are the key properties of S-octyl 2-methylprop-2-enethioate?
S-octyl 2-methylprop-2-enethioate has a molecular weight of 214.37 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl 2-methylprop-2-enethioate is sourced from PubChem (CID 71443828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).