4-(3-methyloxiran-2-yl)benzenethiol

C9H10OS — CID 130239844

IUPAC4-(3-methyloxiran-2-yl)benzenethiol
SMILESCC1OC1c1ccc(S)cc1
InChIInChI=1S/C9H10OS/c1-6-9(10-6)7-2-4-8(11)5-3-7/h2-6,9,11H,1H3
InChIKeyZVOCBPHIYXEENB-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.44
Rot. Bonds1

About 4-(3-methyloxiran-2-yl)benzenethiol

4-(3-methyloxiran-2-yl)benzenethiol (PubChem CID 130239844) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 4-(3-methyloxiran-2-yl)benzenethiol.

Molecular Properties

Compound Name4-(3-methyloxiran-2-yl)benzenethiol
PubChem CID130239844
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name4-(3-methyloxiran-2-yl)benzenethiol
SMILESCC1OC1c1ccc(S)cc1
InChIInChI=1S/C9H10OS/c1-6-9(10-6)7-2-4-8(11)5-3-7/h2-6,9,11H,1H3
InChIKeyZVOCBPHIYXEENB-UHFFFAOYSA-N
XLogP2.44
TPSA12.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyloxiran-2-yl)benzenethiol?
The IUPAC name of 4-(3-methyloxiran-2-yl)benzenethiol (CID 130239844) is 4-(3-methyloxiran-2-yl)benzenethiol.
What is the SMILES notation for 4-(3-methyloxiran-2-yl)benzenethiol?
The canonical SMILES for 4-(3-methyloxiran-2-yl)benzenethiol is CC1OC1c1ccc(S)cc1.
What is the InChIKey of 4-(3-methyloxiran-2-yl)benzenethiol?
The InChIKey is ZVOCBPHIYXEENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-6-9(10-6)7-2-4-8(11)5-3-7/h2-6,9,11H,1H3.
What are the key properties of 4-(3-methyloxiran-2-yl)benzenethiol?
4-(3-methyloxiran-2-yl)benzenethiol has a molecular weight of 166.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyloxiran-2-yl)benzenethiol is sourced from PubChem (CID 130239844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).