1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene

C14H13NO2S — CID 4247940

IUPAC1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
SMILESCc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO2S/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKeyDGVCSYZOZMQHAZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP4.20
Rot. Bonds4

About 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene

1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene (PubChem CID 4247940) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
PubChem CID4247940
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
SMILESCc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO2S/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKeyDGVCSYZOZMQHAZ-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 54.20
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

1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-[(4-methylphenyl)sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51170896
4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
CID 1255671
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene (CID 4247940) is 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene is Cc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene?
The InChIKey is DGVCSYZOZMQHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene?
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene has a molecular weight of 259.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene is sourced from PubChem (CID 4247940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).