ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate

C10H9BrClNO2S2 — CID 3032701

IUPACethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate
SMILESCCOC(=O)SC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrClNO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,13,16)
InChIKeyDQOXVAVYIZXXGV-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.69
Rot. Bonds2

About ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate

ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate (PubChem CID 3032701) has the molecular formula C10H9BrClNO2S2 and a molecular weight of 354.68 g/mol. Its IUPAC name is ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate.

Molecular Properties

Compound Nameethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate
PubChem CID3032701
Molecular FormulaC10H9BrClNO2S2
Molecular Weight354.68 g/mol
Exact Mass352.89
IUPAC Nameethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate
SMILESCCOC(=O)SC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrClNO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,13,16)
InChIKeyDQOXVAVYIZXXGV-UHFFFAOYSA-N
XLogP4.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate?
The IUPAC name of ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate (CID 3032701) is ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate.
What is the SMILES notation for ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate?
The canonical SMILES for ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate is CCOC(=O)SC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate?
The InChIKey is DQOXVAVYIZXXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,13,16).
What are the key properties of ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate?
ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate has a molecular weight of 354.68 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate is sourced from PubChem (CID 3032701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).