6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole

C14H10N2O3S — CID 11471691

IUPAC6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(CSc3ccccc3)oc2c1
InChIInChI=1S/C14H10N2O3S/c17-16(18)10-6-7-12-13(8-10)19-14(15-12)9-20-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyKMLKVMIPLATJJT-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.03
Rot. Bonds4

About 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole

6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole (PubChem CID 11471691) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
PubChem CID11471691
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(CSc3ccccc3)oc2c1
InChIInChI=1S/C14H10N2O3S/c17-16(18)10-6-7-12-13(8-10)19-14(15-12)9-20-11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyKMLKVMIPLATJJT-UHFFFAOYSA-N
XLogP4.03
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Nitro-2-phenyl-1,3-benzoxazole
CID 3092936
2-(3-Methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 1251410
2-(4-Methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-Methyl-6-nitrobenzoxazole
CID 79766
2-Methyl-1,3-benzoxazol-6-amine
CID 590539
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 25110571
1-(6-Nitro-1,3-benzoxazol-2-yl)-6-phenylhexan-1-one
CID 127035005
[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
CID 166634462
2-[Difluoro(phenylsulfanyl)methyl]-1,3-benzoxazole
CID 391715
2-Phenylsulfanylmethyl-benzoxazole
CID 479218
N-(2-methyl-1,3-benzoxazol-6-yl)methanesulfonamide
CID 1472995
5-Ethylsulfonyl-2-(4-nitrophenyl)-1,3-benzoxazole
CID 11370978

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The IUPAC name of 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole (CID 11471691) is 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The canonical SMILES for 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(CSc3ccccc3)oc2c1.
What is the InChIKey of 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The InChIKey is KMLKVMIPLATJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-16(18)10-6-7-12-13(8-10)19-14(15-12)9-20-11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole has a molecular weight of 286.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 11471691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).