ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate

C14H27NO3S — CID 104879696

IUPACethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCCSCCCO)C1
InChIInChI=1S/C14H27NO3S/c1-2-18-14(17)12-5-3-6-13(11-12)15-7-10-19-9-4-8-16/h12-13,15-16H,2-11H2,1H3
InChIKeyGNBKVXUBIXDBGU-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.81
Rot. Bonds9

About ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate

ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate (PubChem CID 104879696) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate
PubChem CID104879696
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCCSCCCO)C1
InChIInChI=1S/C14H27NO3S/c1-2-18-14(17)12-5-3-6-13(11-12)15-7-10-19-9-4-8-16/h12-13,15-16H,2-11H2,1H3
InChIKeyGNBKVXUBIXDBGU-UHFFFAOYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate (CID 104879696) is ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCCSCCCO)C1.
What is the InChIKey of ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
The InChIKey is GNBKVXUBIXDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-2-18-14(17)12-5-3-6-13(11-12)15-7-10-19-9-4-8-16/h12-13,15-16H,2-11H2,1H3.
What are the key properties of ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate?
ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate has a molecular weight of 289.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).