ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

C15H26O2S — CID 178071881

IUPACethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSC1C=C(C(C)C)CCC1C
InChIInChI=1S/C15H26O2S/c1-5-17-15(16)8-9-18-14-10-13(11(2)3)7-6-12(14)4/h10-12,14H,5-9H2,1-4H3
InChIKeyWXDGQPZHXOWTJX-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.05
Rot. Bonds6

About ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (PubChem CID 178071881) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
PubChem CID178071881
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Nameethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSC1C=C(C(C)C)CCC1C
InChIInChI=1S/C15H26O2S/c1-5-17-15(16)8-9-18-14-10-13(11(2)3)7-6-12(14)4/h10-12,14H,5-9H2,1-4H3
InChIKeyWXDGQPZHXOWTJX-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (CID 178071881) is ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is CCOC(=O)CCSC1C=C(C(C)C)CCC1C.
What is the InChIKey of ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The InChIKey is WXDGQPZHXOWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-5-17-15(16)8-9-18-14-10-13(11(2)3)7-6-12(14)4/h10-12,14H,5-9H2,1-4H3.
What are the key properties of ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate has a molecular weight of 270.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 178071881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).