S-hex-5-enyl ethanethioate

C8H14OS — CID 10397081

IUPACS-hex-5-enyl ethanethioate
SMILESC=CCCCCSC(C)=O
InChIInChI=1S/C8H14OS/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3
InChIKeyDZCXRWUVKIHNSZ-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds5

About S-hex-5-enyl ethanethioate

S-hex-5-enyl ethanethioate (PubChem CID 10397081) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-hex-5-enyl ethanethioate.

Molecular Properties

Compound NameS-hex-5-enyl ethanethioate
PubChem CID10397081
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-hex-5-enyl ethanethioate
SMILESC=CCCCCSC(C)=O
InChIInChI=1S/C8H14OS/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3
InChIKeyDZCXRWUVKIHNSZ-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': '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

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-non-8-enyl ethanethioate
CID 10856513
3-Acetylmercaptocycloheptene
CID 12620959
S-Undec-10-en-1-yl ethanethioate
CID 15481055

Frequently Asked Questions

What is the IUPAC name of S-hex-5-enyl ethanethioate?
The IUPAC name of S-hex-5-enyl ethanethioate (CID 10397081) is S-hex-5-enyl ethanethioate.
What is the SMILES notation for S-hex-5-enyl ethanethioate?
The canonical SMILES for S-hex-5-enyl ethanethioate is C=CCCCCSC(C)=O.
What is the InChIKey of S-hex-5-enyl ethanethioate?
The InChIKey is DZCXRWUVKIHNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-4-5-6-7-10-8(2)9/h3H,1,4-7H2,2H3.
What are the key properties of S-hex-5-enyl ethanethioate?
S-hex-5-enyl ethanethioate has a molecular weight of 158.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hex-5-enyl ethanethioate is sourced from PubChem (CID 10397081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).