methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate

C14H24O2S — CID 178071831

IUPACmethyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate
SMILESCOC(=O)C(C)SC1CC(C)CCC1=C(C)C
InChIInChI=1S/C14H24O2S/c1-9(2)12-7-6-10(3)8-13(12)17-11(4)14(15)16-5/h10-11,13H,6-8H2,1-5H3
InChIKeyPFQHLVIUYUWQJV-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.81
Rot. Bonds3

About methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate

methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate (PubChem CID 178071831) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate
PubChem CID178071831
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Namemethyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate
SMILESCOC(=O)C(C)SC1CC(C)CCC1=C(C)C
InChIInChI=1S/C14H24O2S/c1-9(2)12-7-6-10(3)8-13(12)17-11(4)14(15)16-5/h10-11,13H,6-8H2,1-5H3
InChIKeyPFQHLVIUYUWQJV-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.81
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 methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate (CID 178071831) is methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate is COC(=O)C(C)SC1CC(C)CCC1=C(C)C.
What is the InChIKey of methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
The InChIKey is PFQHLVIUYUWQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-9(2)12-7-6-10(3)8-13(12)17-11(4)14(15)16-5/h10-11,13H,6-8H2,1-5H3.
What are the key properties of methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate?
methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate has a molecular weight of 256.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-2-propan-2-ylidenecyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 178071831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).