S-hex-1-en-3-yl ethanethioate

C8H14OS — CID 15877636

IUPACS-hex-1-en-3-yl ethanethioate
SMILESC=CC(CCC)SC(C)=O
InChIInChI=1S/C8H14OS/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3
InChIKeyNYPPCNRMOWPXNM-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds4

About S-hex-1-en-3-yl ethanethioate

S-hex-1-en-3-yl ethanethioate (PubChem CID 15877636) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-hex-1-en-3-yl ethanethioate.

Molecular Properties

Compound NameS-hex-1-en-3-yl ethanethioate
PubChem CID15877636
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-hex-1-en-3-yl ethanethioate
SMILESC=CC(CCC)SC(C)=O
InChIInChI=1S/C8H14OS/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3
InChIKeyNYPPCNRMOWPXNM-UHFFFAOYSA-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-hex-1-en-3-yl ethanethioate with MolForge

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

Launch Full Analysis

Related Compounds

S-[(1S)-cyclohex-2-en-1-yl] ethanethioate
CID 11389519
S-pent-4-enyl ethanethioate
CID 91295644
s-But-3-en-1-yl ethanethioate
CID 242800
S-oct-7-enyl ethanethioate
CID 536587
S-prop-2-enyl but-3-enethioate
CID 173499912
Hex-1-en-3-ylsulfanyl(methylsulfanyl)methanone
CID 12578590
S-cyclopent-3-en-1-yl ethanethioate
CID 85690974
S-[(Z)-hex-1-enyl] pentanethioate
CID 101217538
1-Ethylsulfanylhex-5-en-3-one
CID 134986506
S-hex-5-enyl ethanethioate
CID 10397081
S-non-8-enyl ethanethioate
CID 10856513
3-Acetylmercaptocycloheptene
CID 12620959

Frequently Asked Questions

What is the IUPAC name of S-hex-1-en-3-yl ethanethioate?
The IUPAC name of S-hex-1-en-3-yl ethanethioate (CID 15877636) is S-hex-1-en-3-yl ethanethioate.
What is the SMILES notation for S-hex-1-en-3-yl ethanethioate?
The canonical SMILES for S-hex-1-en-3-yl ethanethioate is C=CC(CCC)SC(C)=O.
What is the InChIKey of S-hex-1-en-3-yl ethanethioate?
The InChIKey is NYPPCNRMOWPXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3.
What are the key properties of S-hex-1-en-3-yl ethanethioate?
S-hex-1-en-3-yl 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-hex-1-en-3-yl ethanethioate is sourced from PubChem (CID 15877636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).