3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine

C14H23NOS — CID 115632922

IUPAC3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
SMILESCc1cc(C)c(CNCCCS(C)=O)c(C)c1
InChIInChI=1S/C14H23NOS/c1-11-8-12(2)14(13(3)9-11)10-15-6-5-7-17(4)16/h8-9,15H,5-7,10H2,1-4H3
InChIKeyNHCMGWUMMVFNHP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.47
Rot. Bonds6

About 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine

3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine (PubChem CID 115632922) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
PubChem CID115632922
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
SMILESCc1cc(C)c(CNCCCS(C)=O)c(C)c1
InChIInChI=1S/C14H23NOS/c1-11-8-12(2)14(13(3)9-11)10-15-6-5-7-17(4)16/h8-9,15H,5-7,10H2,1-4H3
InChIKeyNHCMGWUMMVFNHP-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine (CID 115632922) is 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine is Cc1cc(C)c(CNCCCS(C)=O)c(C)c1.
What is the InChIKey of 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine?
The InChIKey is NHCMGWUMMVFNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11-8-12(2)14(13(3)9-11)10-15-6-5-7-17(4)16/h8-9,15H,5-7,10H2,1-4H3.
What are the key properties of 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine?
3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115632922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).