[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine

C13H23N3OS — CID 113310598

IUPAC[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
SMILESCCSCc1noc(C2(CN)CCC(C)CC2)n1
InChIInChI=1S/C13H23N3OS/c1-3-18-8-11-15-12(17-16-11)13(9-14)6-4-10(2)5-7-13/h10H,3-9,14H2,1-2H3
InChIKeyGPLHPYKEXCCQIW-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.73
Rot. Bonds5

About [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine

[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine (PubChem CID 113310598) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
PubChem CID113310598
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
SMILESCCSCc1noc(C2(CN)CCC(C)CC2)n1
InChIInChI=1S/C13H23N3OS/c1-3-18-8-11-15-12(17-16-11)13(9-14)6-4-10(2)5-7-13/h10H,3-9,14H2,1-2H3
InChIKeyGPLHPYKEXCCQIW-UHFFFAOYSA-N
XLogP2.73
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
The IUPAC name of [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine (CID 113310598) is [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
The canonical SMILES for [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine is CCSCc1noc(C2(CN)CCC(C)CC2)n1.
What is the InChIKey of [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
The InChIKey is GPLHPYKEXCCQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-18-8-11-15-12(17-16-11)13(9-14)6-4-10(2)5-7-13/h10H,3-9,14H2,1-2H3.
What are the key properties of [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine has a molecular weight of 269.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 113310598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).