ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate

C11H20O2S — CID 170397920

IUPACethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(C)S)CC1
InChIInChI=1S/C11H20O2S/c1-3-13-11(12)10-6-4-9(5-7-10)8(2)14/h8-10,14H,3-7H2,1-2H3
InChIKeyKGBMLQHXEYIVNX-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate

ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate (PubChem CID 170397920) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
PubChem CID170397920
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(C)S)CC1
InChIInChI=1S/C11H20O2S/c1-3-13-11(12)10-6-4-9(5-7-10)8(2)14/h8-10,14H,3-7H2,1-2H3
InChIKeyKGBMLQHXEYIVNX-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
CID 59569173
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
CID 58512387
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate (CID 170397920) is ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(C)S)CC1.
What is the InChIKey of ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate?
The InChIKey is KGBMLQHXEYIVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-13-11(12)10-6-4-9(5-7-10)8(2)14/h8-10,14H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate?
ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-sulfanylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 170397920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).