8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine

C17H17NO4S — CID 2498567

IUPAC8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
SMILESCc1ccccc1CSCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C17H17NO4S/c1-12-4-2-3-5-13(12)9-23-10-15-7-16(18(19)20)6-14-8-21-11-22-17(14)15/h2-7H,8-11H2,1H3
InChIKeyGANXMWUFQWTDFH-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.20
Rot. Bonds5

About 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine

8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 2498567) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID2498567
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
SMILESCc1ccccc1CSCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C17H17NO4S/c1-12-4-2-3-5-13(12)9-23-10-15-7-16(18(19)20)6-14-8-21-11-22-17(14)15/h2-7H,8-11H2,1H3
InChIKeyGANXMWUFQWTDFH-UHFFFAOYSA-N
XLogP4.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.20
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

8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
6-methyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 2522706
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine (CID 2498567) is 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine is Cc1ccccc1CSCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is GANXMWUFQWTDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-4-2-3-5-13(12)9-23-10-15-7-16(18(19)20)6-14-8-21-11-22-17(14)15/h2-7H,8-11H2,1H3.
What are the key properties of 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 331.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 2498567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).