(E)-3-ethylsulfanylhex-3-ene-2,5-dione

C8H12O2S — CID 88848956

IUPAC(E)-3-ethylsulfanylhex-3-ene-2,5-dione
SMILESCCS/C(=C/C(C)=O)C(C)=O
InChIInChI=1S/C8H12O2S/c1-4-11-8(7(3)10)5-6(2)9/h5H,4H2,1-3H3/b8-5+
InChIKeyBMCPLPVBIHSKFN-VMPITWQZSA-N
MW172.25 g/mol
LogP1.80
Rot. Bonds4

About (E)-3-ethylsulfanylhex-3-ene-2,5-dione

(E)-3-ethylsulfanylhex-3-ene-2,5-dione (PubChem CID 88848956) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is (E)-3-ethylsulfanylhex-3-ene-2,5-dione.

Molecular Properties

Compound Name(E)-3-ethylsulfanylhex-3-ene-2,5-dione
PubChem CID88848956
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name(E)-3-ethylsulfanylhex-3-ene-2,5-dione
SMILESCCS/C(=C/C(C)=O)C(C)=O
InChIInChI=1S/C8H12O2S/c1-4-11-8(7(3)10)5-6(2)9/h5H,4H2,1-3H3/b8-5+
InChIKeyBMCPLPVBIHSKFN-VMPITWQZSA-N
XLogP1.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-ethylsulfanylhex-3-ene-2,5-dione 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-ethyl (Z)-4-oxopent-2-enethioate
CID 13162587
(Z)-4-methylhex-3-en-2-one
CID 12930146
3-acetylhex-3-ene-2,5-dione
CID 57130396
butan-2-one;4-methylpent-3-en-2-one
CID 87594966
S-propan-2-yl (Z)-3-ethylsulfanylbut-2-enethioate
CID 21160498
ethanol;tris(4-hydroxypent-3-en-2-one);titanium
CID 176729441
ethanol;4-hydroxypent-3-en-2-one;tantalum
CID 155886326
4-aminohex-3-en-2-one
CID 57357968
S-ethyl 3-oxobutanethioate
CID 538325
S-ethyl carbamothioate
CID 12673087
3-hydroxyhex-3-ene-2,5-dione
CID 74058878
S-ethyl (E)-hex-2-enethioate
CID 11400929

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylsulfanylhex-3-ene-2,5-dione?
The IUPAC name of (E)-3-ethylsulfanylhex-3-ene-2,5-dione (CID 88848956) is (E)-3-ethylsulfanylhex-3-ene-2,5-dione.
What is the SMILES notation for (E)-3-ethylsulfanylhex-3-ene-2,5-dione?
The canonical SMILES for (E)-3-ethylsulfanylhex-3-ene-2,5-dione is CCS/C(=C/C(C)=O)C(C)=O.
What is the InChIKey of (E)-3-ethylsulfanylhex-3-ene-2,5-dione?
The InChIKey is BMCPLPVBIHSKFN-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12O2S/c1-4-11-8(7(3)10)5-6(2)9/h5H,4H2,1-3H3/b8-5+.
What are the key properties of (E)-3-ethylsulfanylhex-3-ene-2,5-dione?
(E)-3-ethylsulfanylhex-3-ene-2,5-dione has a molecular weight of 172.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylsulfanylhex-3-ene-2,5-dione is sourced from PubChem (CID 88848956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).