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

C14H24O2S — CID 178071878

IUPACmethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC1C=C(C(C)C)CCC1C
InChIInChI=1S/C14H24O2S/c1-10(2)12-6-5-11(3)13(9-12)17-8-7-14(15)16-4/h9-11,13H,5-8H2,1-4H3
InChIKeyCVIPWYRXVCETSE-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.66
Rot. Bonds5

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

methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (PubChem CID 178071878) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
PubChem CID178071878
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Namemethyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCOC(=O)CCSC1C=C(C(C)C)CCC1C
InChIInChI=1S/C14H24O2S/c1-10(2)12-6-5-11(3)13(9-12)17-8-7-14(15)16-4/h9-11,13H,5-8H2,1-4H3
InChIKeyCVIPWYRXVCETSE-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.66
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 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (CID 178071878) is methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is COC(=O)CCSC1C=C(C(C)C)CCC1C.
What is the InChIKey of methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The InChIKey is CVIPWYRXVCETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-10(2)12-6-5-11(3)13(9-12)17-8-7-14(15)16-4/h9-11,13H,5-8H2,1-4H3.
What are the key properties of methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate has a molecular weight of 256.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 178071878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).