sulfinylmethylbenzene

C7H6OS — CID 639688

IUPACsulfinylmethylbenzene
SMILESO=S=Cc1ccccc1
InChIInChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H
InChIKeyGVIKGYDBKSJYAM-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.05
Rot. Bonds1

About sulfinylmethylbenzene

sulfinylmethylbenzene (PubChem CID 639688) has the molecular formula C7H6OS and a molecular weight of 138.19 g/mol. Its IUPAC name is sulfinylmethylbenzene.

Molecular Properties

Compound Namesulfinylmethylbenzene
PubChem CID639688
Molecular FormulaC7H6OS
Molecular Weight138.19 g/mol
Exact Mass138.01
IUPAC Namesulfinylmethylbenzene
SMILESO=S=Cc1ccccc1
InChIInChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H
InChIKeyGVIKGYDBKSJYAM-UHFFFAOYSA-N
XLogP1.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfinylmethylbenzene?
The IUPAC name of sulfinylmethylbenzene (CID 639688) is sulfinylmethylbenzene.
What is the SMILES notation for sulfinylmethylbenzene?
The canonical SMILES for sulfinylmethylbenzene is O=S=Cc1ccccc1.
What is the InChIKey of sulfinylmethylbenzene?
The InChIKey is GVIKGYDBKSJYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H.
What are the key properties of sulfinylmethylbenzene?
sulfinylmethylbenzene has a molecular weight of 138.19 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sulfinylmethylbenzene is sourced from PubChem (CID 639688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).