O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate

C8H13Br2NO3S2 — CID 94854100

IUPACO-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
SMILESC[C@@]1(NC(=S)OCC(Br)Br)CCS(=O)(=O)C1
InChIInChI=1S/C8H13Br2NO3S2/c1-8(2-3-16(12,13)5-8)11-7(15)14-4-6(9)10/h6H,2-5H2,1H3,(H,11,15)/t8-/m1/s1
InChIKeyWEALIYCQKVZTSY-MRVPVSSYSA-N
MW395.14 g/mol
LogP1.57
Rot. Bonds3

About O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate

O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate (PubChem CID 94854100) has the molecular formula C8H13Br2NO3S2 and a molecular weight of 395.14 g/mol. Its IUPAC name is O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate.

Molecular Properties

Compound NameO-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
PubChem CID94854100
Molecular FormulaC8H13Br2NO3S2
Molecular Weight395.14 g/mol
Exact Mass392.87
IUPAC NameO-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
SMILESC[C@@]1(NC(=S)OCC(Br)Br)CCS(=O)(=O)C1
InChIInChI=1S/C8H13Br2NO3S2/c1-8(2-3-16(12,13)5-8)11-7(15)14-4-6(9)10/h6H,2-5H2,1H3,(H,11,15)/t8-/m1/s1
InChIKeyWEALIYCQKVZTSY-MRVPVSSYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromoethyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
CID 94854091
1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 115571054
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
O-(2-bromophenyl) N-(3-methyl-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566965
[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
CID 94854113
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 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
CID 116537961
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169

Frequently Asked Questions

What is the IUPAC name of O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate?
The IUPAC name of O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate (CID 94854100) is O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate.
What is the SMILES notation for O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate?
The canonical SMILES for O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate is C[C@@]1(NC(=S)OCC(Br)Br)CCS(=O)(=O)C1.
What is the InChIKey of O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate?
The InChIKey is WEALIYCQKVZTSY-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13Br2NO3S2/c1-8(2-3-16(12,13)5-8)11-7(15)14-4-6(9)10/h6H,2-5H2,1H3,(H,11,15)/t8-/m1/s1.
What are the key properties of O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate?
O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate has a molecular weight of 395.14 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate is sourced from PubChem (CID 94854100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).