2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene

C17H13NO2S — CID 143108301

IUPAC2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
SMILESCc1cc([N+](=O)[O-])ccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C17H13NO2S/c1-12-10-15(18(19)20)7-9-17(12)21-16-8-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3
InChIKeyYDDNKOWFVOMUDU-UHFFFAOYSA-N
MW295.36 g/mol
LogP5.21
Rot. Bonds3

About 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene

2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene (PubChem CID 143108301) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene.

Molecular Properties

Compound Name2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
PubChem CID143108301
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
SMILESCc1cc([N+](=O)[O-])ccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C17H13NO2S/c1-12-10-15(18(19)20)7-9-17(12)21-16-8-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3
InChIKeyYDDNKOWFVOMUDU-UHFFFAOYSA-N
XLogP5.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.36
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
2-(2-methyl-4-nitrophenyl)sulfanylbenzoyl chloride
CID 58869364
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
CID 63808882
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
2-methyl-4-nitro-1-phenylperoxybenzene
CID 150369813
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene?
The IUPAC name of 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene (CID 143108301) is 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene.
What is the SMILES notation for 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene?
The canonical SMILES for 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene is Cc1cc([N+](=O)[O-])ccc1Sc1ccc2ccccc2c1.
What is the InChIKey of 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene?
The InChIKey is YDDNKOWFVOMUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-12-10-15(18(19)20)7-9-17(12)21-16-8-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3.
What are the key properties of 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene?
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene has a molecular weight of 295.36 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene is sourced from PubChem (CID 143108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).