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

C16H8Cl2N2O4S3 — CID 2741285

IUPAC2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H8Cl2N2O4S3/c17-9-1-5-11(6-2-9)25-15-13(19(21)22)14(20(23)24)16(27-15)26-12-7-3-10(18)4-8-12/h1-8H
InChIKeyTXPDPALEMAYKGV-UHFFFAOYSA-N
MW459.36 g/mol
LogP7.17
Rot. Bonds6

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

2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene (PubChem CID 2741285) has the molecular formula C16H8Cl2N2O4S3 and a molecular weight of 459.36 g/mol. Its IUPAC name is 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene.

Molecular Properties

Compound Name2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene
PubChem CID2741285
Molecular FormulaC16H8Cl2N2O4S3
Molecular Weight459.36 g/mol
Exact Mass457.90
IUPAC Name2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Sc2ccc(Cl)cc2)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H8Cl2N2O4S3/c17-9-1-5-11(6-2-9)25-15-13(19(21)22)14(20(23)24)16(27-15)26-12-7-3-10(18)4-8-12/h1-8H
InChIKeyTXPDPALEMAYKGV-UHFFFAOYSA-N
XLogP7.17
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 57.17
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-chlorophenyl)sulfanyl]-3,4-dinitrothiophene?
The IUPAC name of 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene (CID 2741285) is 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene.
What is the SMILES notation for 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene?
The canonical SMILES for 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene is O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene?
The InChIKey is TXPDPALEMAYKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O4S3/c17-9-1-5-11(6-2-9)25-15-13(19(21)22)14(20(23)24)16(27-15)26-12-7-3-10(18)4-8-12/h1-8H.
What are the key properties of 2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene?
2,5-bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene has a molecular weight of 459.36 g/mol, XLogP of 7.17, 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-chlorophenyl)sulfanyl]-3,4-dinitrothiophene is sourced from PubChem (CID 2741285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).