2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline

C13H19NOS — CID 107235366

IUPAC2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCCSc1ccccc1NCC1(C)COC1
InChIInChI=1S/C13H19NOS/c1-3-16-12-7-5-4-6-11(12)14-8-13(2)9-15-10-13/h4-7,14H,3,8-10H2,1-2H3
InChIKeyVJNJFKBIEPRFRH-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.25
Rot. Bonds5

About 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline

2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline (PubChem CID 107235366) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline
PubChem CID107235366
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCCSc1ccccc1NCC1(C)COC1
InChIInChI=1S/C13H19NOS/c1-3-16-12-7-5-4-6-11(12)14-8-13(2)9-15-10-13/h4-7,14H,3,8-10H2,1-2H3
InChIKeyVJNJFKBIEPRFRH-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
The IUPAC name of 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline (CID 107235366) is 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline is CCSc1ccccc1NCC1(C)COC1.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
The InChIKey is VJNJFKBIEPRFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-16-12-7-5-4-6-11(12)14-8-13(2)9-15-10-13/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline?
2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline has a molecular weight of 237.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-methyloxetan-3-yl)methyl]aniline is sourced from PubChem (CID 107235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).