N-(2-iodoethyl)-2-methylsulfonylethanamine

C5H12INO2S — CID 114505554

IUPACN-(2-iodoethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCCI
InChIInChI=1S/C5H12INO2S/c1-10(8,9)5-4-7-3-2-6/h7H,2-5H2,1H3
InChIKeySBSHHWCMOJVWMJ-UHFFFAOYSA-N
MW277.13 g/mol
LogP0.06
Rot. Bonds5

About N-(2-iodoethyl)-2-methylsulfonylethanamine

N-(2-iodoethyl)-2-methylsulfonylethanamine (PubChem CID 114505554) has the molecular formula C5H12INO2S and a molecular weight of 277.13 g/mol. Its IUPAC name is N-(2-iodoethyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-(2-iodoethyl)-2-methylsulfonylethanamine
PubChem CID114505554
Molecular FormulaC5H12INO2S
Molecular Weight277.13 g/mol
Exact Mass276.96
IUPAC NameN-(2-iodoethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCCI
InChIInChI=1S/C5H12INO2S/c1-10(8,9)5-4-7-3-2-6/h7H,2-5H2,1H3
InChIKeySBSHHWCMOJVWMJ-UHFFFAOYSA-N
XLogP0.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62560122
N-(2-methylsulfonylethyl)-N',N'-dipropylethane-1,2-diamine
CID 62574298
N-(2-methylsulfonylethyl)nonan-1-amine
CID 60918921
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
6-bromo-N-(2-methylsulfonylethyl)hexan-1-amine
CID 107844608
5-bromo-N-(2-methylsulfonylethyl)pentan-1-amine
CID 107320276
N'-tert-butyl-N-(2-methylsulfonylethyl)propane-1,3-diamine
CID 115577345
N-(2-methylsulfonylethyl)-2-(2-propoxyethoxy)ethanamine
CID 63685909
3-methoxy-3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
CID 103033177
3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
CID 81095221
N'-methyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62574258
N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55089721

Frequently Asked Questions

What is the IUPAC name of N-(2-iodoethyl)-2-methylsulfonylethanamine?
The IUPAC name of N-(2-iodoethyl)-2-methylsulfonylethanamine (CID 114505554) is N-(2-iodoethyl)-2-methylsulfonylethanamine.
What is the SMILES notation for N-(2-iodoethyl)-2-methylsulfonylethanamine?
The canonical SMILES for N-(2-iodoethyl)-2-methylsulfonylethanamine is CS(=O)(=O)CCNCCI.
What is the InChIKey of N-(2-iodoethyl)-2-methylsulfonylethanamine?
The InChIKey is SBSHHWCMOJVWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12INO2S/c1-10(8,9)5-4-7-3-2-6/h7H,2-5H2,1H3.
What are the key properties of N-(2-iodoethyl)-2-methylsulfonylethanamine?
N-(2-iodoethyl)-2-methylsulfonylethanamine has a molecular weight of 277.13 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodoethyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 114505554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).