N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide

C12H22BrNO2S — CID 83136985

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide
SMILESCOCC(Br)CN(C)C(=O)CC1CCSCC1
InChIInChI=1S/C12H22BrNO2S/c1-14(8-11(13)9-16-2)12(15)7-10-3-5-17-6-4-10/h10-11H,3-9H2,1-2H3
InChIKeyBBCFUXJZEAMGFO-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.39
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide

N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide (PubChem CID 83136985) has the molecular formula C12H22BrNO2S and a molecular weight of 324.28 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide
PubChem CID83136985
Molecular FormulaC12H22BrNO2S
Molecular Weight324.28 g/mol
Exact Mass323.06
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide
SMILESCOCC(Br)CN(C)C(=O)CC1CCSCC1
InChIInChI=1S/C12H22BrNO2S/c1-14(8-11(13)9-16-2)12(15)7-10-3-5-17-6-4-10/h10-11H,3-9H2,1-2H3
InChIKeyBBCFUXJZEAMGFO-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-2-cyclohexyl-N-methylacetamide
CID 80670667
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-(2-bromo-3-methoxypropyl)-N-methylcyclobutanecarboxamide
CID 80671637
N-(2-bromo-3-methoxypropyl)-N,2,2-trimethylcyclopropane-1-carboxamide
CID 107003215
N-(2-bromo-3-methoxypropyl)-2-(1-methoxycyclobutyl)-N-methylacetamide
CID 103558209
2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145675
N-(2-bromo-3-methoxypropyl)-N-methyl-2-propan-2-yloxyacetamide
CID 112604028
N-(2-bromo-3-methoxypropyl)-N,2-dimethylcyclopropane-1-carboxamide
CID 80671745
N-(2-methoxyethyl)-N-methyl-2-(4-propan-2-ylcyclohexyl)acetamide
CID 58394849
N-(2-bromo-3-methoxypropyl)-N-methyldecanamide
CID 80671744
N-(1-bromo-3-methoxypropan-2-yl)-2-(thian-4-yl)acetamide
CID 106184396
N-(2-bromo-3-methoxypropyl)-N-methyloxolane-3-carboxamide
CID 80671642

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide (CID 83136985) is N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide is COCC(Br)CN(C)C(=O)CC1CCSCC1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide?
The InChIKey is BBCFUXJZEAMGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2S/c1-14(8-11(13)9-16-2)12(15)7-10-3-5-17-6-4-10/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide has a molecular weight of 324.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83136985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).