aniline;thiirane 1,1-dioxide

C8H11NO2S — CID 88604056

IUPACaniline;thiirane 1,1-dioxide
SMILESNc1ccccc1.O=S1(=O)CC1
InChIInChI=1S/C6H7N.C2H4O2S/c7-6-4-2-1-3-5-6;3-5(4)1-2-5/h1-5H,7H2;1-2H2
InChIKeyJRRFOCXDHRROKI-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.68
Rot. Bonds

About aniline;thiirane 1,1-dioxide

aniline;thiirane 1,1-dioxide (PubChem CID 88604056) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is aniline;thiirane 1,1-dioxide.

Molecular Properties

Compound Nameaniline;thiirane 1,1-dioxide
PubChem CID88604056
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Nameaniline;thiirane 1,1-dioxide
SMILESNc1ccccc1.O=S1(=O)CC1
InChIInChI=1S/C6H7N.C2H4O2S/c7-6-4-2-1-3-5-6;3-5(4)1-2-5/h1-5H,7H2;1-2H2
InChIKeyJRRFOCXDHRROKI-UHFFFAOYSA-N
XLogP0.68
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;thiirane 1,1-dioxide?
The IUPAC name of aniline;thiirane 1,1-dioxide (CID 88604056) is aniline;thiirane 1,1-dioxide.
What is the SMILES notation for aniline;thiirane 1,1-dioxide?
The canonical SMILES for aniline;thiirane 1,1-dioxide is Nc1ccccc1.O=S1(=O)CC1.
What is the InChIKey of aniline;thiirane 1,1-dioxide?
The InChIKey is JRRFOCXDHRROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C2H4O2S/c7-6-4-2-1-3-5-6;3-5(4)1-2-5/h1-5H,7H2;1-2H2.
What are the key properties of aniline;thiirane 1,1-dioxide?
aniline;thiirane 1,1-dioxide has a molecular weight of 185.25 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;thiirane 1,1-dioxide is sourced from PubChem (CID 88604056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).