ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate

C8H9NO2S2 — CID 22943127

IUPACethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)=C1SCCS1
InChIInChI=1S/C8H9NO2S2/c1-3-11-7(10)6(9-2)8-12-4-5-13-8/h3-5H2,1H3
InChIKeyYHYRLQHPYORWDP-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.12
Rot. Bonds2

About ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate

ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate (PubChem CID 22943127) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate
PubChem CID22943127
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Nameethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)=C1SCCS1
InChIInChI=1S/C8H9NO2S2/c1-3-11-7(10)6(9-2)8-12-4-5-13-8/h3-5H2,1H3
InChIKeyYHYRLQHPYORWDP-UHFFFAOYSA-N
XLogP2.12
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dithiolan-2-ylidene(ethoxy)methanol
CID 13461147
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
ethyl 2-(2-cyclohexyl-6-methylpyran-4-ylidene)-2-isocyanoacetate
CID 72655627
ethyl 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)-2-isocyanoacetate
CID 23534405
ethyl 2-(1,3-dithiolan-2-ylidene)-3-(2-fluorophenyl)-3-oxopropanoate
CID 135002640
CID 159370772
CID 159370772
diethyl 2-isocyanobut-2-enedioate
CID 59075433
diethyl 2-(4-hydroxy-1,3-dithiolan-2-ylidene)propanedioate
CID 12801576
ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate
CID 14202437
1-O-ethyl 2-O-propyl oxalate
CID 6420312
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate (CID 22943127) is ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)=C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate?
The InChIKey is YHYRLQHPYORWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c1-3-11-7(10)6(9-2)8-12-4-5-13-8/h3-5H2,1H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate?
ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate has a molecular weight of 215.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate is sourced from PubChem (CID 22943127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).