7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole

C15H12BNOS — CID 88573562

IUPAC7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Sc2cccc3c2B(C)OC3)cc1
InChIInChI=1S/C15H12BNOS/c1-16-15-11(10-18-16)4-3-5-14(15)19-13-8-6-12(17-2)7-9-13/h3-9H,10H2,1H3
InChIKeyFHMGDEPRZDCQOS-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.75
Rot. Bonds2

About 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole

7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole (PubChem CID 88573562) has the molecular formula C15H12BNOS and a molecular weight of 265.15 g/mol. Its IUPAC name is 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole
PubChem CID88573562
Molecular FormulaC15H12BNOS
Molecular Weight265.15 g/mol
Exact Mass265.07
IUPAC Name7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole
SMILES[C-]#[N+]c1ccc(Sc2cccc3c2B(C)OC3)cc1
InChIInChI=1S/C15H12BNOS/c1-16-15-11(10-18-16)4-3-5-14(15)19-13-8-6-12(17-2)7-9-13/h3-9H,10H2,1H3
InChIKeyFHMGDEPRZDCQOS-UHFFFAOYSA-N
XLogP3.75
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole?
The IUPAC name of 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole (CID 88573562) is 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole?
The canonical SMILES for 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole is [C-]#[N+]c1ccc(Sc2cccc3c2B(C)OC3)cc1.
What is the InChIKey of 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole?
The InChIKey is FHMGDEPRZDCQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BNOS/c1-16-15-11(10-18-16)4-3-5-14(15)19-13-8-6-12(17-2)7-9-13/h3-9H,10H2,1H3.
What are the key properties of 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole?
7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole has a molecular weight of 265.15 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-isocyanophenyl)sulfanyl-1-methyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 88573562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).