N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine

C8H16INS — CID 139393601

IUPACN-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)CC1(I)CSC1
InChIInChI=1S/C8H16INS/c1-7(2)10(3)4-8(9)5-11-6-8/h7H,4-6H2,1-3H3
InChIKeyMLWDAMBIHRJTPG-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.25
Rot. Bonds3

About N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine

N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine (PubChem CID 139393601) has the molecular formula C8H16INS and a molecular weight of 285.19 g/mol. Its IUPAC name is N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine
PubChem CID139393601
Molecular FormulaC8H16INS
Molecular Weight285.19 g/mol
Exact Mass285.00
IUPAC NameN-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)CC1(I)CSC1
InChIInChI=1S/C8H16INS/c1-7(2)10(3)4-8(9)5-11-6-8/h7H,4-6H2,1-3H3
InChIKeyMLWDAMBIHRJTPG-UHFFFAOYSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(bromomethyl)cyclobutyl]methyl]-N-methylpropan-2-amine
CID 65009190
N,N-dimethyl-1-[[methyl(propan-2-yl)amino]methyl]cyclobutan-1-amine
CID 176568551
N-[(3-fluorooxetan-3-yl)methyl]-N-methylpropan-2-amine
CID 121357704
N-iodo-3-[[methyl(propan-2-yl)amino]methyl]azetidin-3-amine
CID 175616041
N-[(3-ethylazetidin-3-yl)methyl]-N-methylpropan-2-amine
CID 165404355
4-[[methyl(propan-2-yl)amino]methyl]bicyclo[2.2.2]octan-1-amine
CID 139592834
N-methyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]propan-2-amine
CID 157114602
N,N-diethyl-1-[[methyl(propan-2-yl)amino]methyl]cyclobutan-1-amine
CID 170185971
N-methyl-N-[[1-(methylaminomethyl)cyclopentyl]methyl]propan-2-amine
CID 62263942
1-[[methyl(propan-2-yl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62277518
N-methyl-N-[[1-(propan-2-yloxymethyl)cyclobutyl]methyl]propan-2-amine
CID 157114604
N-methyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]propan-2-amine
CID 171756182

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine (CID 139393601) is N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine is CC(C)N(C)CC1(I)CSC1.
What is the InChIKey of N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine?
The InChIKey is MLWDAMBIHRJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INS/c1-7(2)10(3)4-8(9)5-11-6-8/h7H,4-6H2,1-3H3.
What are the key properties of N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine?
N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine has a molecular weight of 285.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodothietan-3-yl)methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 139393601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).