2,4-bis(methylsulfanyl)-5-nitrophenol

C8H9NO3S2 — CID 18997694

IUPAC2,4-bis(methylsulfanyl)-5-nitrophenol
SMILESCSc1cc(SC)c([N+](=O)[O-])cc1O
InChIInChI=1S/C8H9NO3S2/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4,10H,1-2H3
InChIKeyXFHGIRHROYOCCY-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.74
Rot. Bonds3

About 2,4-bis(methylsulfanyl)-5-nitrophenol

2,4-bis(methylsulfanyl)-5-nitrophenol (PubChem CID 18997694) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-5-nitrophenol.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-5-nitrophenol
PubChem CID18997694
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name2,4-bis(methylsulfanyl)-5-nitrophenol
SMILESCSc1cc(SC)c([N+](=O)[O-])cc1O
InChIInChI=1S/C8H9NO3S2/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4,10H,1-2H3
InChIKeyXFHGIRHROYOCCY-UHFFFAOYSA-N
XLogP2.74
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4-bis(methylsulfanyl)-5-nitrophenol?
The IUPAC name of 2,4-bis(methylsulfanyl)-5-nitrophenol (CID 18997694) is 2,4-bis(methylsulfanyl)-5-nitrophenol.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-5-nitrophenol?
The canonical SMILES for 2,4-bis(methylsulfanyl)-5-nitrophenol is CSc1cc(SC)c([N+](=O)[O-])cc1O.
What is the InChIKey of 2,4-bis(methylsulfanyl)-5-nitrophenol?
The InChIKey is XFHGIRHROYOCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4,10H,1-2H3.
What are the key properties of 2,4-bis(methylsulfanyl)-5-nitrophenol?
2,4-bis(methylsulfanyl)-5-nitrophenol has a molecular weight of 231.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-5-nitrophenol is sourced from PubChem (CID 18997694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).