1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate

C11H18O4S — CID 91609104

IUPAC1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate
SMILESCOC(=O)SC(C)OC(=O)C1CCCCC1
InChIInChI=1S/C11H18O4S/c1-8(16-11(13)14-2)15-10(12)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyCKPTVLKLXRUPDS-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.96
Rot. Bonds3

About 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate

1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate (PubChem CID 91609104) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate
PubChem CID91609104
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate
SMILESCOC(=O)SC(C)OC(=O)C1CCCCC1
InChIInChI=1S/C11H18O4S/c1-8(16-11(13)14-2)15-10(12)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyCKPTVLKLXRUPDS-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate?
The IUPAC name of 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate (CID 91609104) is 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate.
What is the SMILES notation for 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate?
The canonical SMILES for 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate is COC(=O)SC(C)OC(=O)C1CCCCC1.
What is the InChIKey of 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate?
The InChIKey is CKPTVLKLXRUPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-8(16-11(13)14-2)15-10(12)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate?
1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate has a molecular weight of 246.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonylsulfanylethyl cyclohexanecarboxylate is sourced from PubChem (CID 91609104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).