2-(4-methylphenyl)thiirane

C9H10S — CID 12013872

IUPAC2-(4-methylphenyl)thiirane
SMILESCc1ccc(C2CS2)cc1
InChIInChI=1S/C9H10S/c1-7-2-4-8(5-3-7)9-6-10-9/h2-5,9H,6H2,1H3
InChIKeyUHGIFZQRCFETSB-UHFFFAOYSA-N
MW150.25 g/mol
LogP2.78
Rot. Bonds1

About 2-(4-methylphenyl)thiirane

2-(4-methylphenyl)thiirane (PubChem CID 12013872) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is 2-(4-methylphenyl)thiirane.

Molecular Properties

Compound Name2-(4-methylphenyl)thiirane
PubChem CID12013872
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name2-(4-methylphenyl)thiirane
SMILESCc1ccc(C2CS2)cc1
InChIInChI=1S/C9H10S/c1-7-2-4-8(5-3-7)9-6-10-9/h2-5,9H,6H2,1H3
InChIKeyUHGIFZQRCFETSB-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)thiirane?
The IUPAC name of 2-(4-methylphenyl)thiirane (CID 12013872) is 2-(4-methylphenyl)thiirane.
What is the SMILES notation for 2-(4-methylphenyl)thiirane?
The canonical SMILES for 2-(4-methylphenyl)thiirane is Cc1ccc(C2CS2)cc1.
What is the InChIKey of 2-(4-methylphenyl)thiirane?
The InChIKey is UHGIFZQRCFETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S/c1-7-2-4-8(5-3-7)9-6-10-9/h2-5,9H,6H2,1H3.
What are the key properties of 2-(4-methylphenyl)thiirane?
2-(4-methylphenyl)thiirane has a molecular weight of 150.25 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)thiirane is sourced from PubChem (CID 12013872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).