N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide

C12H20BrNO4S — CID 114170595

IUPACN-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H20BrNO4S/c13-9-12(4-6-18-7-5-12)14-11(15)10-3-1-2-8-19(10,16)17/h10H,1-9H2,(H,14,15)
InChIKeyPUHYASQTELXPHM-UHFFFAOYSA-N
MW354.27 g/mol
LogP1.01
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide (PubChem CID 114170595) has the molecular formula C12H20BrNO4S and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide
PubChem CID114170595
Molecular FormulaC12H20BrNO4S
Molecular Weight354.27 g/mol
Exact Mass353.03
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H20BrNO4S/c13-9-12(4-6-18-7-5-12)14-11(15)10-3-1-2-8-19(10,16)17/h10H,1-9H2,(H,14,15)
InChIKeyPUHYASQTELXPHM-UHFFFAOYSA-N
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide
CID 114171042
N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylcyclopentane-1-carboxamide
CID 106300972
N-[4-(bromomethyl)oxan-4-yl]-3-cyclopentylpropanamide
CID 114170594
N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106300834
N-[4-(chloromethyl)oxan-4-yl]cyclooctanecarboxamide
CID 114170539
N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide
CID 113275545
N-(1-carbamothioyl-4-methylcyclohexyl)-1,1-dioxothiane-2-carboxamide
CID 104519346
2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 104517767
2-[[4-(hydroxymethyl)oxan-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 106296956
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide (CID 114170595) is N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide is O=C(NC1(CBr)CCOCC1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is PUHYASQTELXPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO4S/c13-9-12(4-6-18-7-5-12)14-11(15)10-3-1-2-8-19(10,16)17/h10H,1-9H2,(H,14,15).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 354.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 114170595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).