2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate

C7H11Br2NO4S — CID 94854090

IUPAC2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)OCC(Br)Br
InChIInChI=1S/C7H11Br2NO4S/c8-6(9)3-14-7(11)10-5-1-2-15(12,13)4-5/h5-6H,1-4H2,(H,10,11)/t5-/m0/s1
InChIKeyJHJULAMHFNTBMM-YFKPBYRVSA-N
MW365.04 g/mol
LogP1.02
Rot. Bonds3

About 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate

2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 94854090) has the molecular formula C7H11Br2NO4S and a molecular weight of 365.04 g/mol. Its IUPAC name is 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
PubChem CID94854090
Molecular FormulaC7H11Br2NO4S
Molecular Weight365.04 g/mol
Exact Mass362.88
IUPAC Name2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)OCC(Br)Br
InChIInChI=1S/C7H11Br2NO4S/c8-6(9)3-14-7(11)10-5-1-2-15(12,13)4-5/h5-6H,1-4H2,(H,10,11)/t5-/m0/s1
InChIKeyJHJULAMHFNTBMM-YFKPBYRVSA-N
XLogP1.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.04
LogP ≤ 51.02
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

methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
O-[(2R)-2,3-dichloropropyl] N-[(3S)-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854128
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate (CID 94854090) is 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate is O=C(N[C@H]1CCS(=O)(=O)C1)OCC(Br)Br.
What is the InChIKey of 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is JHJULAMHFNTBMM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11Br2NO4S/c8-6(9)3-14-7(11)10-5-1-2-15(12,13)4-5/h5-6H,1-4H2,(H,10,11)/t5-/m0/s1.
What are the key properties of 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 365.04 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromoethyl N-[(3S)-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 94854090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).