N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine

C14H21NO2S — CID 102670990

IUPACN-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine
SMILESCOc1cc(C)c(NC2CCSC2C)cc1OC
InChIInChI=1S/C14H21NO2S/c1-9-7-13(16-3)14(17-4)8-12(9)15-11-5-6-18-10(11)2/h7-8,10-11,15H,5-6H2,1-4H3
InChIKeyAQCGQWZLIRKYPL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.32
Rot. Bonds4

About N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine

N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine (PubChem CID 102670990) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine
PubChem CID102670990
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine
SMILESCOc1cc(C)c(NC2CCSC2C)cc1OC
InChIInChI=1S/C14H21NO2S/c1-9-7-13(16-3)14(17-4)8-12(9)15-11-5-6-18-10(11)2/h7-8,10-11,15H,5-6H2,1-4H3
InChIKeyAQCGQWZLIRKYPL-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine?
The IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine (CID 102670990) is N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine.
What is the SMILES notation for N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine?
The canonical SMILES for N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine is COc1cc(C)c(NC2CCSC2C)cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine?
The InChIKey is AQCGQWZLIRKYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9-7-13(16-3)14(17-4)8-12(9)15-11-5-6-18-10(11)2/h7-8,10-11,15H,5-6H2,1-4H3.
What are the key properties of N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine?
N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine has a molecular weight of 267.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine is sourced from PubChem (CID 102670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).