1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene

C17H20S2 — CID 57202834

IUPAC1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene
SMILESCCc1cccc(CC)c1SSc1ccccc1C
InChIInChI=1S/C17H20S2/c1-4-14-10-8-11-15(5-2)17(14)19-18-16-12-7-6-9-13(16)3/h6-12H,4-5H2,1-3H3
InChIKeyMZTRPPCPNOMURD-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.92
Rot. Bonds5

About 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene

1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene (PubChem CID 57202834) has the molecular formula C17H20S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene
PubChem CID57202834
Molecular FormulaC17H20S2
Molecular Weight288.48 g/mol
Exact Mass288.10
IUPAC Name1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene
SMILESCCc1cccc(CC)c1SSc1ccccc1C
InChIInChI=1S/C17H20S2/c1-4-14-10-8-11-15(5-2)17(14)19-18-16-12-7-6-9-13(16)3/h6-12H,4-5H2,1-3H3
InChIKeyMZTRPPCPNOMURD-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene?
The IUPAC name of 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene (CID 57202834) is 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene.
What is the SMILES notation for 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene?
The canonical SMILES for 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene is CCc1cccc(CC)c1SSc1ccccc1C.
What is the InChIKey of 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene?
The InChIKey is MZTRPPCPNOMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S2/c1-4-14-10-8-11-15(5-2)17(14)19-18-16-12-7-6-9-13(16)3/h6-12H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene?
1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene has a molecular weight of 288.48 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(2-methylphenyl)disulfanyl]benzene is sourced from PubChem (CID 57202834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).