2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol

C16H18INOS — CID 20817904

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol
SMILESCc1cc(O)c(Sc2ccccc2CN(C)C)cc1I
InChIInChI=1S/C16H18INOS/c1-11-8-14(19)16(9-13(11)17)20-15-7-5-4-6-12(15)10-18(2)3/h4-9,19H,10H2,1-3H3
InChIKeySFGJNSVQKPBZFW-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.52
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol (PubChem CID 20817904) has the molecular formula C16H18INOS and a molecular weight of 399.30 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol
PubChem CID20817904
Molecular FormulaC16H18INOS
Molecular Weight399.30 g/mol
Exact Mass399.02
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol
SMILESCc1cc(O)c(Sc2ccccc2CN(C)C)cc1I
InChIInChI=1S/C16H18INOS/c1-11-8-14(19)16(9-13(11)17)20-15-7-5-4-6-12(15)10-18(2)3/h4-9,19H,10H2,1-3H3
InChIKeySFGJNSVQKPBZFW-UHFFFAOYSA-N
XLogP4.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-5-methyl-2-[2-(4-methylpentyl)phenyl]sulfanylphenol
CID 142025542
1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;potassiopotassium
CID 159573255
1-[2-(1H-indol-3-ylsulfanyl)phenyl]-N,N-dimethylmethanamine
CID 11818392
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
3-[(dimethylamino)methyl]-2-iodophenol
CID 135394008
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
CID 171976740
1-[2-[(5-methoxy-1H-indol-3-yl)sulfanyl]phenyl]-N,N-dimethylmethanamine
CID 11278391
[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
CID 146079399
ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
CID 16641185

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol (CID 20817904) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol is Cc1cc(O)c(Sc2ccccc2CN(C)C)cc1I.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol?
The InChIKey is SFGJNSVQKPBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INOS/c1-11-8-14(19)16(9-13(11)17)20-15-7-5-4-6-12(15)10-18(2)3/h4-9,19H,10H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol has a molecular weight of 399.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol is sourced from PubChem (CID 20817904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).