O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate

C7H10Br2ClNO3S2 — CID 94854103

IUPACO-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
SMILESO=S1(=O)C[C@H](NC(=S)OCC(Br)Br)[C@@H](Cl)C1
InChIInChI=1S/C7H10Br2ClNO3S2/c8-6(9)1-14-7(15)11-5-3-16(12,13)2-4(5)10/h4-6H,1-3H2,(H,11,15)/t4-,5-/m0/s1
InChIKeyMBCWQHPYULWERD-WHFBIAKZSA-N
MW415.56 g/mol
LogP1.40
Rot. Bonds3

About O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate

O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate (PubChem CID 94854103) has the molecular formula C7H10Br2ClNO3S2 and a molecular weight of 415.56 g/mol. Its IUPAC name is O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate.

Molecular Properties

Compound NameO-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
PubChem CID94854103
Molecular FormulaC7H10Br2ClNO3S2
Molecular Weight415.56 g/mol
Exact Mass412.82
IUPAC NameO-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate
SMILESO=S1(=O)C[C@H](NC(=S)OCC(Br)Br)[C@@H](Cl)C1
InChIInChI=1S/C7H10Br2ClNO3S2/c8-6(9)1-14-7(15)11-5-3-16(12,13)2-4(5)10/h4-6H,1-3H2,(H,11,15)/t4-,5-/m0/s1
InChIKeyMBCWQHPYULWERD-WHFBIAKZSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
The IUPAC name of O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate (CID 94854103) is O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate.
What is the SMILES notation for O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
The canonical SMILES for O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate is O=S1(=O)C[C@H](NC(=S)OCC(Br)Br)[C@@H](Cl)C1.
What is the InChIKey of O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
The InChIKey is MBCWQHPYULWERD-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H10Br2ClNO3S2/c8-6(9)1-14-7(15)11-5-3-16(12,13)2-4(5)10/h4-6H,1-3H2,(H,11,15)/t4-,5-/m0/s1.
What are the key properties of O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate?
O-(2,2-dibromoethyl) N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate has a molecular weight of 415.56 g/mol, XLogP of 1.40, 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-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]carbamothioate is sourced from PubChem (CID 94854103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).