N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide

C12H20BrNO3S — CID 113275545

IUPACN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20BrNO3S/c13-9-12(5-2-1-3-6-12)14-11(15)10-4-7-18(16,17)8-10/h10H,1-9H2,(H,14,15)
InChIKeyICMKREYOIJEZHM-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.64
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide

N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 113275545) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID113275545
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20BrNO3S/c13-9-12(5-2-1-3-6-12)14-11(15)10-4-7-18(16,17)8-10/h10H,1-9H2,(H,14,15)
InChIKeyICMKREYOIJEZHM-UHFFFAOYSA-N
XLogP1.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43169412
N-[[1-(aminomethyl)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 103970156
N-[(1-hydroxycyclobutyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 115668925
(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 94441040
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068
N-[[1-(chloromethyl)cyclopentyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 115363944
2-[1-(cyclooctanecarbonylamino)cyclohexyl]acetic acid
CID 65019610
N-[1-(hydroxymethyl)cyclobutyl]cycloheptanecarboxamide
CID 115878103
N-[1-(bromomethyl)cyclohexyl]-2-cyclopentylacetamide
CID 114314127
N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
N-[[1-(chloromethyl)cyclopropyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 115456020
N-[1-(hydroxymethyl)cyclobutyl]cyclopropanecarboxamide
CID 115878461

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide (CID 113275545) is N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide is O=C(NC1(CBr)CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ICMKREYOIJEZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c13-9-12(5-2-1-3-6-12)14-11(15)10-4-7-18(16,17)8-10/h10H,1-9H2,(H,14,15).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 338.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 113275545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).