ethyl 4-acetylsulfanylcyclohexane-1-carboxylate

C11H18O3S — CID 137394313

IUPACethyl 4-acetylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(SC(C)=O)CC1
InChIInChI=1S/C11H18O3S/c1-3-14-11(13)9-4-6-10(7-5-9)15-8(2)12/h9-10H,3-7H2,1-2H3
InChIKeyNHKLXCMXEIBJAJ-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.39
Rot. Bonds3

About ethyl 4-acetylsulfanylcyclohexane-1-carboxylate

ethyl 4-acetylsulfanylcyclohexane-1-carboxylate (PubChem CID 137394313) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl 4-acetylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetylsulfanylcyclohexane-1-carboxylate
PubChem CID137394313
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl 4-acetylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(SC(C)=O)CC1
InChIInChI=1S/C11H18O3S/c1-3-14-11(13)9-4-6-10(7-5-9)15-8(2)12/h9-10H,3-7H2,1-2H3
InChIKeyNHKLXCMXEIBJAJ-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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 ethyl 4-acetylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-acetylsulfanylcyclohexane-1-carboxylate (CID 137394313) is ethyl 4-acetylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-acetylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-acetylsulfanylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(SC(C)=O)CC1.
What is the InChIKey of ethyl 4-acetylsulfanylcyclohexane-1-carboxylate?
The InChIKey is NHKLXCMXEIBJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-3-14-11(13)9-4-6-10(7-5-9)15-8(2)12/h9-10H,3-7H2,1-2H3.
What are the key properties of ethyl 4-acetylsulfanylcyclohexane-1-carboxylate?
ethyl 4-acetylsulfanylcyclohexane-1-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 137394313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).