methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate

C11H18O3S — CID 134606523

IUPACmethyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CSC(C)=O)CC1
InChIInChI=1S/C11H18O3S/c1-8(12)15-7-9-3-5-10(6-4-9)11(13)14-2/h9-10H,3-7H2,1-2H3
InChIKeyPYTVKGOJQCOFMM-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.25
Rot. Bonds3

About methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate

methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate (PubChem CID 134606523) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
PubChem CID134606523
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Namemethyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CSC(C)=O)CC1
InChIInChI=1S/C11H18O3S/c1-8(12)15-7-9-3-5-10(6-4-9)11(13)14-2/h9-10H,3-7H2,1-2H3
InChIKeyPYTVKGOJQCOFMM-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate (CID 134606523) is methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(CSC(C)=O)CC1.
What is the InChIKey of methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate?
The InChIKey is PYTVKGOJQCOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8(12)15-7-9-3-5-10(6-4-9)11(13)14-2/h9-10H,3-7H2,1-2H3.
What are the key properties of methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate?
methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetylsulfanylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134606523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).