1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine

C17H20INOS — CID 10993342

IUPAC1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCOCc1cc(I)ccc1Sc1ccccc1CN(C)C
InChIInChI=1S/C17H20INOS/c1-19(2)11-13-6-4-5-7-16(13)21-17-9-8-15(18)10-14(17)12-20-3/h4-10H,11-12H2,1-3H3
InChIKeyBEPACNAFCXBJNY-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.65
Rot. Bonds6

About 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 10993342) has the molecular formula C17H20INOS and a molecular weight of 413.32 g/mol. Its IUPAC name is 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID10993342
Molecular FormulaC17H20INOS
Molecular Weight413.32 g/mol
Exact Mass413.03
IUPAC Name1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCOCc1cc(I)ccc1Sc1ccccc1CN(C)C
InChIInChI=1S/C17H20INOS/c1-19(2)11-13-6-4-5-7-16(13)21-17-9-8-15(18)10-14(17)12-20-3/h4-10H,11-12H2,1-3H3
InChIKeyBEPACNAFCXBJNY-UHFFFAOYSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine (CID 10993342) is 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine is COCc1cc(I)ccc1Sc1ccccc1CN(C)C.
What is the InChIKey of 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is BEPACNAFCXBJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INOS/c1-19(2)11-13-6-4-5-7-16(13)21-17-9-8-15(18)10-14(17)12-20-3/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 413.32 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10993342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).