S-ethyl (E)-hex-2-enethioate

C8H14OS — CID 11400929

IUPACS-ethyl (E)-hex-2-enethioate
SMILESCCC/C=C/C(=O)SCC
InChIInChI=1S/C8H14OS/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyOJHZEUDEHMUUNR-VOTSOKGWSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds4

About S-ethyl (E)-hex-2-enethioate

S-ethyl (E)-hex-2-enethioate (PubChem CID 11400929) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-ethyl (E)-hex-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-hex-2-enethioate
PubChem CID11400929
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-ethyl (E)-hex-2-enethioate
SMILESCCC/C=C/C(=O)SCC
InChIInChI=1S/C8H14OS/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyOJHZEUDEHMUUNR-VOTSOKGWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4E,7E)-undeca-4,7-dien-6-one
CID 23366329
(E)-hex-2-enoic acid
CID 5282707
S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate
CID 11184482
S-ethyl (Z)-4-oxopent-2-enethioate
CID 13162587
docosakis(hex-2-enoic acid);phosphane
CID 174896095
N-chlorohex-2-enamide
CID 140536866
1-ethylsulfanylhept-3-en-2-one
CID 141174038
(E)-hex-2-enamide;hydrochloride
CID 141291310
N-chlorohex-2-enamide;N,N-dimethylmethanamine
CID 172860490
(Z)-2,2-dimethyloct-4-en-3-one
CID 131248601
(E)-1-fluorohept-3-en-2-one
CID 71502223
CID 90268379
CID 90268379

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-hex-2-enethioate?
The IUPAC name of S-ethyl (E)-hex-2-enethioate (CID 11400929) is S-ethyl (E)-hex-2-enethioate.
What is the SMILES notation for S-ethyl (E)-hex-2-enethioate?
The canonical SMILES for S-ethyl (E)-hex-2-enethioate is CCC/C=C/C(=O)SCC.
What is the InChIKey of S-ethyl (E)-hex-2-enethioate?
The InChIKey is OJHZEUDEHMUUNR-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+.
What are the key properties of S-ethyl (E)-hex-2-enethioate?
S-ethyl (E)-hex-2-enethioate 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-ethyl (E)-hex-2-enethioate is sourced from PubChem (CID 11400929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).