2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene

C11H6Cl2N2O4S2 — CID 2779522

IUPAC2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Cl)sc(SCc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H6Cl2N2O4S2/c12-7-3-1-6(2-4-7)5-20-11-9(15(18)19)8(14(16)17)10(13)21-11/h1-4H,5H2
InChIKeyMMZDLKRGOGOJAN-UHFFFAOYSA-N
MW365.22 g/mol
LogP5.16
Rot. Bonds5

About 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene

2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene (PubChem CID 2779522) has the molecular formula C11H6Cl2N2O4S2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene.

Molecular Properties

Compound Name2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene
PubChem CID2779522
Molecular FormulaC11H6Cl2N2O4S2
Molecular Weight365.22 g/mol
Exact Mass363.91
IUPAC Name2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Cl)sc(SCc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H6Cl2N2O4S2/c12-7-3-1-6(2-4-7)5-20-11-9(15(18)19)8(14(16)17)10(13)21-11/h1-4H,5H2
InChIKeyMMZDLKRGOGOJAN-UHFFFAOYSA-N
XLogP5.16
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.22
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene?
The IUPAC name of 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene (CID 2779522) is 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene.
What is the SMILES notation for 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene?
The canonical SMILES for 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene is O=[N+]([O-])c1c(Cl)sc(SCc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene?
The InChIKey is MMZDLKRGOGOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O4S2/c12-7-3-1-6(2-4-7)5-20-11-9(15(18)19)8(14(16)17)10(13)21-11/h1-4H,5H2.
What are the key properties of 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene?
2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene has a molecular weight of 365.22 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-chlorophenyl)methylsulfanyl]-3,4-dinitrothiophene is sourced from PubChem (CID 2779522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).