N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide

C12H14INO2S — CID 10498786

IUPACN-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1ccc(O)cc1/C=C/[125I]
InChIInChI=1S/C12H14INO2S/c1-9(15)14-6-7-17-12-3-2-11(16)8-10(12)4-5-13/h2-5,8,16H,6-7H2,1H3,(H,14,15)/b5-4+/i13-2
InChIKeyXDHKOWFZLABBFB-UBPMYHIUSA-N
MW361.22 g/mol
LogP3.03
Rot. Bonds5

About N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide

N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide (PubChem CID 10498786) has the molecular formula C12H14INO2S and a molecular weight of 361.22 g/mol. Its IUPAC name is N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide
PubChem CID10498786
Molecular FormulaC12H14INO2S
Molecular Weight361.22 g/mol
Exact Mass360.98
IUPAC NameN-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1ccc(O)cc1/C=C/[125I]
InChIInChI=1S/C12H14INO2S/c1-9(15)14-6-7-17-12-3-2-11(16)8-10(12)4-5-13/h2-5,8,16H,6-7H2,1H3,(H,14,15)/b5-4+/i13-2
InChIKeyXDHKOWFZLABBFB-UBPMYHIUSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyphenyl)sulfanylethyl]acetamide
CID 62000119
N-[2-(4-amino-2-methylphenyl)sulfanylethyl]acetamide
CID 43303052
N-[2-(2-amino-5-methylphenyl)sulfanylethyl]acetamide
CID 79142236
N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
CID 43251149
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
N-[3-(2-hydroxyphenyl)sulfanylpropyl]acetamide
CID 71981298
N-[4-(7-hydroxynaphthalen-2-yl)but-3-enyl]acetamide
CID 170489391
N-[2-(4-hydroxyphenyl)propyl]acetamide
CID 14579439
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
CID 15295168
N-[3-(2-chloro-4-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465018
N-[2-[(5-ethyl-3H-inden-1-yl)sulfanyl]ethyl]acetamide
CID 70563081

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide?
The IUPAC name of N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide (CID 10498786) is N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide?
The canonical SMILES for N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide is CC(=O)NCCSc1ccc(O)cc1/C=C/[125I].
What is the InChIKey of N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide?
The InChIKey is XDHKOWFZLABBFB-UBPMYHIUSA-N. The full InChI is InChI=1S/C12H14INO2S/c1-9(15)14-6-7-17-12-3-2-11(16)8-10(12)4-5-13/h2-5,8,16H,6-7H2,1H3,(H,14,15)/b5-4+/i13-2.
What are the key properties of N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide?
N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide has a molecular weight of 361.22 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-hydroxy-2-[(E)-2-(125I)iodoethenyl]phenyl]sulfanylethyl]acetamide is sourced from PubChem (CID 10498786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).