ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate

C15H24O2S — CID 15248106

IUPACethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate
SMILESCCOC(=O)C1SC1=C1C(C)(C)CCCC1(C)C
InChIInChI=1S/C15H24O2S/c1-6-17-13(16)11-10(18-11)12-14(2,3)8-7-9-15(12,4)5/h11H,6-9H2,1-5H3
InChIKeyLTQZNHLFWDWORT-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.16
Rot. Bonds2

About ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate

ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate (PubChem CID 15248106) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate
PubChem CID15248106
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Nameethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate
SMILESCCOC(=O)C1SC1=C1C(C)(C)CCCC1(C)C
InChIInChI=1S/C15H24O2S/c1-6-17-13(16)11-10(18-11)12-14(2,3)8-7-9-15(12,4)5/h11H,6-9H2,1-5H3
InChIKeyLTQZNHLFWDWORT-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate?
The IUPAC name of ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate (CID 15248106) is ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate?
The canonical SMILES for ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate is CCOC(=O)C1SC1=C1C(C)(C)CCCC1(C)C.
What is the InChIKey of ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate?
The InChIKey is LTQZNHLFWDWORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-6-17-13(16)11-10(18-11)12-14(2,3)8-7-9-15(12,4)5/h11H,6-9H2,1-5H3.
What are the key properties of ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate?
ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate has a molecular weight of 268.42 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,6,6-tetramethylcyclohexylidene)thiirane-2-carboxylate is sourced from PubChem (CID 15248106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).