1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene

C10H10BrNOS2 — CID 117489439

IUPAC1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
SMILESCSc1cc(CN=C=O)cc(Br)c1SC
InChIInChI=1S/C10H10BrNOS2/c1-14-9-4-7(5-12-6-13)3-8(11)10(9)15-2/h3-4H,5H2,1-2H3
InChIKeyHCABMNFOLVFQLG-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.73
Rot. Bonds4

About 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene

1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene (PubChem CID 117489439) has the molecular formula C10H10BrNOS2 and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
PubChem CID117489439
Molecular FormulaC10H10BrNOS2
Molecular Weight304.23 g/mol
Exact Mass302.94
IUPAC Name1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
SMILESCSc1cc(CN=C=O)cc(Br)c1SC
InChIInChI=1S/C10H10BrNOS2/c1-14-9-4-7(5-12-6-13)3-8(11)10(9)15-2/h3-4H,5H2,1-2H3
InChIKeyHCABMNFOLVFQLG-UHFFFAOYSA-N
XLogP3.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene?
The IUPAC name of 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene (CID 117489439) is 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene?
The canonical SMILES for 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene is CSc1cc(CN=C=O)cc(Br)c1SC.
What is the InChIKey of 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene?
The InChIKey is HCABMNFOLVFQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS2/c1-14-9-4-7(5-12-6-13)3-8(11)10(9)15-2/h3-4H,5H2,1-2H3.
What are the key properties of 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene?
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene has a molecular weight of 304.23 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene is sourced from PubChem (CID 117489439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).