6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole

C8H5ClN2O3S — CID 22495791

IUPAC6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
SMILESCSc1nc2cc([N+](=O)[O-])c(Cl)cc2o1
InChIInChI=1S/C8H5ClN2O3S/c1-15-8-10-5-3-6(11(12)13)4(9)2-7(5)14-8/h2-3H,1H3
InChIKeyQOWGJZZVUURPBG-UHFFFAOYSA-N
MW244.66 g/mol
LogP3.11
Rot. Bonds2

About 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole

6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole (PubChem CID 22495791) has the molecular formula C8H5ClN2O3S and a molecular weight of 244.66 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
PubChem CID22495791
Molecular FormulaC8H5ClN2O3S
Molecular Weight244.66 g/mol
Exact Mass243.97
IUPAC Name6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
SMILESCSc1nc2cc([N+](=O)[O-])c(Cl)cc2o1
InChIInChI=1S/C8H5ClN2O3S/c1-15-8-10-5-3-6(11(12)13)4(9)2-7(5)14-8/h2-3H,1H3
InChIKeyQOWGJZZVUURPBG-UHFFFAOYSA-N
XLogP3.11
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 53.11
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

5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
CID 124707006
6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
CID 171984439
5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole
CID 22495803
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
(2,5-dichloro-4-nitrophenoxy)-trimethylsilane
CID 167719977
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507
6-chloro-2-nitro-1,3-benzoxazole
CID 130840630
2-(6-chloro-7-nitro-[1,3]dithiolo[4,5-b]quinoxalin-2-ylidene)propanedinitrile
CID 19770829
1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
CID 131010212
3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione
CID 13117592

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole (CID 22495791) is 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole is CSc1nc2cc([N+](=O)[O-])c(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole?
The InChIKey is QOWGJZZVUURPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S/c1-15-8-10-5-3-6(11(12)13)4(9)2-7(5)14-8/h2-3H,1H3.
What are the key properties of 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole?
6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole has a molecular weight of 244.66 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 22495791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).