N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine

C13H27NOS — CID 177033271

IUPACN-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine
SMILESCCN(CCSC)CC1(COC(C)C)CC1
InChIInChI=1S/C13H27NOS/c1-5-14(8-9-16-4)10-13(6-7-13)11-15-12(2)3/h12H,5-11H2,1-4H3
InChIKeyJLLGPDAJELEETE-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.88
Rot. Bonds9

About N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine

N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine (PubChem CID 177033271) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine
PubChem CID177033271
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine
SMILESCCN(CCSC)CC1(COC(C)C)CC1
InChIInChI=1S/C13H27NOS/c1-5-14(8-9-16-4)10-13(6-7-13)11-15-12(2)3/h12H,5-11H2,1-4H3
InChIKeyJLLGPDAJELEETE-UHFFFAOYSA-N
XLogP2.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine?
The IUPAC name of N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine (CID 177033271) is N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine?
The canonical SMILES for N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine is CCN(CCSC)CC1(COC(C)C)CC1.
What is the InChIKey of N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine?
The InChIKey is JLLGPDAJELEETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-5-14(8-9-16-4)10-13(6-7-13)11-15-12(2)3/h12H,5-11H2,1-4H3.
What are the key properties of N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine?
N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine has a molecular weight of 245.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine is sourced from PubChem (CID 177033271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).