2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene

C18H14N2O4S3 — CID 2741284

IUPAC2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene
SMILESCc1ccc(Sc2sc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O4S3/c1-11-3-7-13(8-4-11)25-17-15(19(21)22)16(20(23)24)18(27-17)26-14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyKXMGBQCCWRYMOX-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.48
Rot. Bonds6

About 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene

2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene (PubChem CID 2741284) has the molecular formula C18H14N2O4S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene.

Molecular Properties

Compound Name2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene
PubChem CID2741284
Molecular FormulaC18H14N2O4S3
Molecular Weight418.52 g/mol
Exact Mass418.01
IUPAC Name2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene
SMILESCc1ccc(Sc2sc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O4S3/c1-11-3-7-13(8-4-11)25-17-15(19(21)22)16(20(23)24)18(27-17)26-14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyKXMGBQCCWRYMOX-UHFFFAOYSA-N
XLogP6.48
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene?
The IUPAC name of 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene (CID 2741284) is 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene.
What is the SMILES notation for 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene?
The canonical SMILES for 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene is Cc1ccc(Sc2sc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2[N+](=O)[O-])cc1.
What is the InChIKey of 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene?
The InChIKey is KXMGBQCCWRYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S3/c1-11-3-7-13(8-4-11)25-17-15(19(21)22)16(20(23)24)18(27-17)26-14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene?
2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene has a molecular weight of 418.52 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene is sourced from PubChem (CID 2741284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).