ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate

C12H20O2S — CID 135056993

IUPACethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SC(C)C
InChIInChI=1S/C12H20O2S/c1-4-14-12(13)10-7-5-6-8-11(10)15-9(2)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyBCXNYTHEQDBNHC-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.17
Rot. Bonds4

About ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate

ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate (PubChem CID 135056993) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate
PubChem CID135056993
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1SC(C)C
InChIInChI=1S/C12H20O2S/c1-4-14-12(13)10-7-5-6-8-11(10)15-9(2)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyBCXNYTHEQDBNHC-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate (CID 135056993) is ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1SC(C)C.
What is the InChIKey of ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate?
The InChIKey is BCXNYTHEQDBNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-4-14-12(13)10-7-5-6-8-11(10)15-9(2)3/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate?
ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate has a molecular weight of 228.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-propan-2-ylsulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 135056993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).