methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate

C13H25NO3S — CID 79635796

IUPACmethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(SCCCO)C1
InChIInChI=1S/C13H25NO3S/c1-3-14-13(12(16)17-2)7-4-6-11(10-13)18-9-5-8-15/h11,14-15H,3-10H2,1-2H3
InChIKeyZZJZRECGFUWJPU-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.57
Rot. Bonds7

About methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate

methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79635796) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79635796
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namemethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OC)CCCC(SCCCO)C1
InChIInChI=1S/C13H25NO3S/c1-3-14-13(12(16)17-2)7-4-6-11(10-13)18-9-5-8-15/h11,14-15H,3-10H2,1-2H3
InChIKeyZZJZRECGFUWJPU-UHFFFAOYSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.57
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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Related Compounds

ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
methyl 1-(ethylamino)-3-(2-methoxyethylsulfanyl)cyclopentane-1-carboxylate
CID 79653590
methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300
methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634851
1-(ethylamino)-3-propylsulfanylcyclohexane-1-carboxamide
CID 79637143
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
CID 107755552
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
methyl 3-(dimethylamino)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636589
methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218

Frequently Asked Questions

What is the IUPAC name of methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate (CID 79635796) is methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate is CCNC1(C(=O)OC)CCCC(SCCCO)C1.
What is the InChIKey of methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is ZZJZRECGFUWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-14-13(12(16)17-2)7-4-6-11(10-13)18-9-5-8-15/h11,14-15H,3-10H2,1-2H3.
What are the key properties of methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 275.41 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).