ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate

C13H23N5O2S — CID 79635597

IUPACethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C13H23N5O2S/c1-4-14-13(11(19)20-5-2)8-6-7-10(9-13)21-12-15-16-17-18(12)3/h10,14H,4-9H2,1-3H3
InChIKeyOIEGPMIUJBHQNQ-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.16
Rot. Bonds6

About ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate

ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate (PubChem CID 79635597) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
PubChem CID79635597
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Nameethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(Sc2nnnn2C)C1
InChIInChI=1S/C13H23N5O2S/c1-4-14-13(11(19)20-5-2)8-6-7-10(9-13)21-12-15-16-17-18(12)3/h10,14H,4-9H2,1-3H3
InChIKeyOIEGPMIUJBHQNQ-UHFFFAOYSA-N
XLogP1.16
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79654534
methyl 1-(cyclopropylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclopentane-1-carboxylate
CID 79653447
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
CID 79637738
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carboxamide
CID 79635146
ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654016
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate (CID 79635597) is ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate is CCNC1(C(=O)OCC)CCCC(Sc2nnnn2C)C1.
What is the InChIKey of ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
The InChIKey is OIEGPMIUJBHQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-4-14-13(11(19)20-5-2)8-6-7-10(9-13)21-12-15-16-17-18(12)3/h10,14H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate?
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate has a molecular weight of 313.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 79635597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).