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

C8H14OS — CID 15877634

IUPACS-[(E)-hex-2-enyl] ethanethioate
SMILESCCC/C=C/CSC(C)=O
InChIInChI=1S/C8H14OS/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyUDNOJVUBNUUIJV-AATRIKPKSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds4

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

S-[(E)-hex-2-enyl] ethanethioate (PubChem CID 15877634) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-[(E)-hex-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-hex-2-enyl] ethanethioate
PubChem CID15877634
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-[(E)-hex-2-enyl] ethanethioate
SMILESCCC/C=C/CSC(C)=O
InChIInChI=1S/C8H14OS/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyUDNOJVUBNUUIJV-AATRIKPKSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[(E)-hex-2-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(E)-hex-2-enyl] ethanethioate?
The IUPAC name of S-[(E)-hex-2-enyl] ethanethioate (CID 15877634) is S-[(E)-hex-2-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-hex-2-enyl] ethanethioate?
The canonical SMILES for S-[(E)-hex-2-enyl] ethanethioate is CCC/C=C/CSC(C)=O.
What is the InChIKey of S-[(E)-hex-2-enyl] ethanethioate?
The InChIKey is UDNOJVUBNUUIJV-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of S-[(E)-hex-2-enyl] ethanethioate?
S-[(E)-hex-2-enyl] ethanethioate has a molecular weight of 158.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-hex-2-enyl] ethanethioate is sourced from PubChem (CID 15877634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).