2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate

C11H20O3S — CID 147800283

IUPAC2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate
SMILESCC(S)OCCOC(=O)C1CCCCC1
InChIInChI=1S/C11H20O3S/c1-9(15)13-7-8-14-11(12)10-5-3-2-4-6-10/h9-10,15H,2-8H2,1H3
InChIKeyHLJROBNLLYPNDA-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.40
Rot. Bonds5

About 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate

2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate (PubChem CID 147800283) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate
PubChem CID147800283
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate
SMILESCC(S)OCCOC(=O)C1CCCCC1
InChIInChI=1S/C11H20O3S/c1-9(15)13-7-8-14-11(12)10-5-3-2-4-6-10/h9-10,15H,2-8H2,1H3
InChIKeyHLJROBNLLYPNDA-UHFFFAOYSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-(2-methylpropoxy)ethyl cyclohexanecarboxylate
CID 59197441
4-(2-aminopropanoyloxy)butyl cyclohexanecarboxylate
CID 123967340
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
4-methylpentyl cyclopentanecarboxylate
CID 566242
4-chloropentyl cyclohexanecarboxylate
CID 132602068
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
2-propan-2-yloxyethyl (3R)-3-hydroxycyclohexane-1-carboxylate
CID 71033428
2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
CID 71088948
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516

Frequently Asked Questions

What is the IUPAC name of 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate?
The IUPAC name of 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate (CID 147800283) is 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate is CC(S)OCCOC(=O)C1CCCCC1.
What is the InChIKey of 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate?
The InChIKey is HLJROBNLLYPNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-9(15)13-7-8-14-11(12)10-5-3-2-4-6-10/h9-10,15H,2-8H2,1H3.
What are the key properties of 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate?
2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate has a molecular weight of 232.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate is sourced from PubChem (CID 147800283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).