S-[(E)-oct-2-enyl] ethanethioate

C10H18OS — CID 21306007

IUPACS-[(E)-oct-2-enyl] ethanethioate
SMILESCCCCC/C=C/CSC(C)=O
InChIInChI=1S/C10H18OS/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyZACLUSGQTATZOD-BQYQJAHWSA-N
MW186.32 g/mol
LogP3.40
Rot. Bonds6

About S-[(E)-oct-2-enyl] ethanethioate

S-[(E)-oct-2-enyl] ethanethioate (PubChem CID 21306007) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-[(E)-oct-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-oct-2-enyl] ethanethioate
PubChem CID21306007
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-[(E)-oct-2-enyl] ethanethioate
SMILESCCCCC/C=C/CSC(C)=O
InChIInChI=1S/C10H18OS/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyZACLUSGQTATZOD-BQYQJAHWSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.40
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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Related Compounds

Thioacetic acid S-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl) ester
CID 10378947
S-[(1S)-cyclohex-2-en-1-yl] ethanethioate
CID 11389519
S-methyl (E)-oct-2-enethioate
CID 13323215
S-ethyl (2E,4E)-nona-2,4-dienethioate
CID 101524437
S-ethyl (E,5S)-5-methylnon-3-enethioate
CID 101524439
S-ethyl (E)-non-2-enethioate
CID 102519466
Ethanethioic acid, S-1-cyclohexen-1-yl ester
CID 11073667
S-ethyl (E)-hex-2-enethioate
CID 11400929
(E,E)-Farnesyl Thioacetate
CID 53869405
Ethanethioic acid, S-((2E)-3,7-dimethyl-2,6-octadien-1-yl) ester
CID 6438002
S-oct-7-enyl ethanethioate
CID 536587
S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate
CID 10519629

Frequently Asked Questions

What is the IUPAC name of S-[(E)-oct-2-enyl] ethanethioate?
The IUPAC name of S-[(E)-oct-2-enyl] ethanethioate (CID 21306007) is S-[(E)-oct-2-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-oct-2-enyl] ethanethioate?
The canonical SMILES for S-[(E)-oct-2-enyl] ethanethioate is CCCCC/C=C/CSC(C)=O.
What is the InChIKey of S-[(E)-oct-2-enyl] ethanethioate?
The InChIKey is ZACLUSGQTATZOD-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of S-[(E)-oct-2-enyl] ethanethioate?
S-[(E)-oct-2-enyl] ethanethioate has a molecular weight of 186.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-oct-2-enyl] ethanethioate is sourced from PubChem (CID 21306007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).