2-methyl-4-(trioxidanylsulfanyl)thiophene

C5H6O3S2 — CID 59392034

IUPAC2-methyl-4-(trioxidanylsulfanyl)thiophene
SMILESCc1cc(SOOO)cs1
InChIInChI=1S/C5H6O3S2/c1-4-2-5(3-9-4)10-8-7-6/h2-3,6H,1H3
InChIKeyNCHYQLRVUAUPFD-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.48
Rot. Bonds3

About 2-methyl-4-(trioxidanylsulfanyl)thiophene

2-methyl-4-(trioxidanylsulfanyl)thiophene (PubChem CID 59392034) has the molecular formula C5H6O3S2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-4-(trioxidanylsulfanyl)thiophene.

Molecular Properties

Compound Name2-methyl-4-(trioxidanylsulfanyl)thiophene
PubChem CID59392034
Molecular FormulaC5H6O3S2
Molecular Weight178.23 g/mol
Exact Mass177.98
IUPAC Name2-methyl-4-(trioxidanylsulfanyl)thiophene
SMILESCc1cc(SOOO)cs1
InChIInChI=1S/C5H6O3S2/c1-4-2-5(3-9-4)10-8-7-6/h2-3,6H,1H3
InChIKeyNCHYQLRVUAUPFD-UHFFFAOYSA-N
XLogP2.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trioxidanylsulfanyl)thiophene?
The IUPAC name of 2-methyl-4-(trioxidanylsulfanyl)thiophene (CID 59392034) is 2-methyl-4-(trioxidanylsulfanyl)thiophene.
What is the SMILES notation for 2-methyl-4-(trioxidanylsulfanyl)thiophene?
The canonical SMILES for 2-methyl-4-(trioxidanylsulfanyl)thiophene is Cc1cc(SOOO)cs1.
What is the InChIKey of 2-methyl-4-(trioxidanylsulfanyl)thiophene?
The InChIKey is NCHYQLRVUAUPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S2/c1-4-2-5(3-9-4)10-8-7-6/h2-3,6H,1H3.
What are the key properties of 2-methyl-4-(trioxidanylsulfanyl)thiophene?
2-methyl-4-(trioxidanylsulfanyl)thiophene has a molecular weight of 178.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trioxidanylsulfanyl)thiophene is sourced from PubChem (CID 59392034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).