N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine

C16H25NOS — CID 79958221

IUPACN-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine
SMILESCCOCc1ccccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C16H25NOS/c1-4-18-10-13-7-5-6-8-15(13)17-14-9-16(2,3)12-19-11-14/h5-8,14,17H,4,9-12H2,1-3H3
InChIKeyBZXXZGVIYRITDI-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.17
Rot. Bonds5

About N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine

N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine (PubChem CID 79958221) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine
PubChem CID79958221
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine
SMILESCCOCc1ccccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C16H25NOS/c1-4-18-10-13-7-5-6-8-15(13)17-14-9-16(2,3)12-19-11-14/h5-8,14,17H,4,9-12H2,1-3H3
InChIKeyBZXXZGVIYRITDI-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine (CID 79958221) is N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine is CCOCc1ccccc1NC1CSCC(C)(C)C1.
What is the InChIKey of N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine?
The InChIKey is BZXXZGVIYRITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-4-18-10-13-7-5-6-8-15(13)17-14-9-16(2,3)12-19-11-14/h5-8,14,17H,4,9-12H2,1-3H3.
What are the key properties of N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine?
N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine has a molecular weight of 279.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethoxymethyl)phenyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).