3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene

C16H10N2O4S3 — CID 2741246

IUPAC3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene
SMILESO=[N+]([O-])c1c(Sc2ccccc2)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O4S3/c19-17(20)13-14(18(21)22)16(24-12-9-5-2-6-10-12)25-15(13)23-11-7-3-1-4-8-11/h1-10H
InChIKeyNVAUCJFYRZMBND-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.87
Rot. Bonds6

About 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene

3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene (PubChem CID 2741246) has the molecular formula C16H10N2O4S3 and a molecular weight of 390.47 g/mol. Its IUPAC name is 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene.

Molecular Properties

Compound Name3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene
PubChem CID2741246
Molecular FormulaC16H10N2O4S3
Molecular Weight390.47 g/mol
Exact Mass389.98
IUPAC Name3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene
SMILESO=[N+]([O-])c1c(Sc2ccccc2)sc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O4S3/c19-17(20)13-14(18(21)22)16(24-12-9-5-2-6-10-12)25-15(13)23-11-7-3-1-4-8-11/h1-10H
InChIKeyNVAUCJFYRZMBND-UHFFFAOYSA-N
XLogP5.87
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.87
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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Related Compounds

4-Nitro-2-(phenylsulfanyl)thiophene
CID 71354541
2,5-Bis[(4-chlorophenyl)sulfanyl]-3,4-dinitrothiophene
CID 2741285
2-Chloro-3,4-dinitro-5-(phenylthio)thiophene
CID 2779520
2-[5-(2-Aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline
CID 87455369
2-(3,4-Dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline
CID 141176445
2,5-Bis[(2-bromophenyl)sulfanyl]-3,4-dinitrothiophene
CID 2728930
2,5-Bis[(4-methylphenyl)sulfanyl]-3,4-dinitrothiophene
CID 2741284
3-Nitro-2-phenylsulfanylthiophene
CID 13040001
3-Nitro-4-(phenylsulfanyl)thiophene
CID 71388248
2-Bromo-3,4-dinitro-5-phenylsulfanylthiophene
CID 134104594

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene?
The IUPAC name of 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene (CID 2741246) is 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene.
What is the SMILES notation for 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene?
The canonical SMILES for 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene is O=[N+]([O-])c1c(Sc2ccccc2)sc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene?
The InChIKey is NVAUCJFYRZMBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S3/c19-17(20)13-14(18(21)22)16(24-12-9-5-2-6-10-12)25-15(13)23-11-7-3-1-4-8-11/h1-10H.
What are the key properties of 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene?
3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene has a molecular weight of 390.47 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene is sourced from PubChem (CID 2741246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).