(4-bromophenyl) 2-isothiocyanatoethylsulfanylformate

C10H8BrNO2S2 — CID 13158120

IUPAC(4-bromophenyl) 2-isothiocyanatoethylsulfanylformate
SMILESO=C(Oc1ccc(Br)cc1)SCCN=C=S
InChIInChI=1S/C10H8BrNO2S2/c11-8-1-3-9(4-2-8)14-10(13)16-6-5-12-7-15/h1-4H,5-6H2
InChIKeyCYAIFRODAATHOR-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.78
Rot. Bonds4

About (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate

(4-bromophenyl) 2-isothiocyanatoethylsulfanylformate (PubChem CID 13158120) has the molecular formula C10H8BrNO2S2 and a molecular weight of 318.22 g/mol. Its IUPAC name is (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate.

Molecular Properties

Compound Name(4-bromophenyl) 2-isothiocyanatoethylsulfanylformate
PubChem CID13158120
Molecular FormulaC10H8BrNO2S2
Molecular Weight318.22 g/mol
Exact Mass316.92
IUPAC Name(4-bromophenyl) 2-isothiocyanatoethylsulfanylformate
SMILESO=C(Oc1ccc(Br)cc1)SCCN=C=S
InChIInChI=1S/C10H8BrNO2S2/c11-8-1-3-9(4-2-8)14-10(13)16-6-5-12-7-15/h1-4H,5-6H2
InChIKeyCYAIFRODAATHOR-UHFFFAOYSA-N
XLogP3.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate?
The IUPAC name of (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate (CID 13158120) is (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate.
What is the SMILES notation for (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate?
The canonical SMILES for (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate is O=C(Oc1ccc(Br)cc1)SCCN=C=S.
What is the InChIKey of (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate?
The InChIKey is CYAIFRODAATHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S2/c11-8-1-3-9(4-2-8)14-10(13)16-6-5-12-7-15/h1-4H,5-6H2.
What are the key properties of (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate?
(4-bromophenyl) 2-isothiocyanatoethylsulfanylformate has a molecular weight of 318.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-isothiocyanatoethylsulfanylformate is sourced from PubChem (CID 13158120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).