ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate

C9H16O2S2 — CID 13275257

IUPACethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
SMILESCCOC(=O)C=C(SCC)SCC
InChIInChI=1S/C9H16O2S2/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3
InChIKeyALCZUBTVPGHRAB-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate

ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate (PubChem CID 13275257) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
PubChem CID13275257
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Nameethyl 3,3-bis(ethylsulfanyl)prop-2-enoate
SMILESCCOC(=O)C=C(SCC)SCC
InChIInChI=1S/C9H16O2S2/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3
InChIKeyALCZUBTVPGHRAB-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate 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

ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
copper diethyl (E)-3-hydroxypent-2-enedioate
CID 54713012
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate (CID 13275257) is ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate is CCOC(=O)C=C(SCC)SCC.
What is the InChIKey of ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate?
The InChIKey is ALCZUBTVPGHRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-4-11-8(10)7-9(12-5-2)13-6-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate?
ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate has a molecular weight of 220.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(ethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 13275257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).