N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine

C14H21NO2S — CID 106658623

IUPACN-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCCSc1ccccc1NC1COC(C)(C)OC1
InChIInChI=1S/C14H21NO2S/c1-4-18-13-8-6-5-7-12(13)15-11-9-16-14(2,3)17-10-11/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyNJHRKXPGPKUERX-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.36
Rot. Bonds4

About N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine

N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106658623) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106658623
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCCSc1ccccc1NC1COC(C)(C)OC1
InChIInChI=1S/C14H21NO2S/c1-4-18-13-8-6-5-7-12(13)15-11-9-16-14(2,3)17-10-11/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyNJHRKXPGPKUERX-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine (CID 106658623) is N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine is CCSc1ccccc1NC1COC(C)(C)OC1.
What is the InChIKey of N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is NJHRKXPGPKUERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-18-13-8-6-5-7-12(13)15-11-9-16-14(2,3)17-10-11/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine?
N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 267.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylphenyl)-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106658623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).