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

C8H13Br2NO4S — CID 94854091

IUPAC2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
SMILESC[C@]1(NC(=O)OCC(Br)Br)CCS(=O)(=O)C1
InChIInChI=1S/C8H13Br2NO4S/c1-8(2-3-16(13,14)5-8)11-7(12)15-4-6(9)10/h6H,2-5H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyCVYKNEHMNKOOCX-QMMMGPOBSA-N
MW379.07 g/mol
LogP1.41
Rot. Bonds3

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

2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 94854091) has the molecular formula C8H13Br2NO4S and a molecular weight of 379.07 g/mol. Its IUPAC name is 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
PubChem CID94854091
Molecular FormulaC8H13Br2NO4S
Molecular Weight379.07 g/mol
Exact Mass376.89
IUPAC Name2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
SMILESC[C@]1(NC(=O)OCC(Br)Br)CCS(=O)(=O)C1
InChIInChI=1S/C8H13Br2NO4S/c1-8(2-3-16(13,14)5-8)11-7(12)15-4-6(9)10/h6H,2-5H2,1H3,(H,11,12)/t8-/m0/s1
InChIKeyCVYKNEHMNKOOCX-QMMMGPOBSA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.07
LogP ≤ 51.41
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

O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854100
[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
CID 94854113
phenyl N-(3-methyl-1,1-dioxothiolan-3-yl)carbamate
CID 3814672
1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 115571054
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
ethyl 2,2-difluoro-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-3-oxopropanoate
CID 112743088
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate (CID 94854091) is 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate is C[C@]1(NC(=O)OCC(Br)Br)CCS(=O)(=O)C1.
What is the InChIKey of 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is CVYKNEHMNKOOCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13Br2NO4S/c1-8(2-3-16(13,14)5-8)11-7(12)15-4-6(9)10/h6H,2-5H2,1H3,(H,11,12)/t8-/m0/s1.
What are the key properties of 2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate?
2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 379.07 g/mol, XLogP of 1.41, 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)-3-methyl-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 94854091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).