3-ethoxybenzenethiol

C8H10OS — CID 2736350

IUPAC3-ethoxybenzenethiol
SMILESCCOc1cccc(S)c1
InChIInChI=1S/C8H10OS/c1-2-9-7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKeyRTJMJGJLVSKSEB-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.37
Rot. Bonds2

About 3-ethoxybenzenethiol

3-ethoxybenzenethiol (PubChem CID 2736350) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 3-ethoxybenzenethiol.

Molecular Properties

Compound Name3-ethoxybenzenethiol
PubChem CID2736350
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name3-ethoxybenzenethiol
SMILESCCOc1cccc(S)c1
InChIInChI=1S/C8H10OS/c1-2-9-7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKeyRTJMJGJLVSKSEB-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxybenzenethiol?
The IUPAC name of 3-ethoxybenzenethiol (CID 2736350) is 3-ethoxybenzenethiol.
What is the SMILES notation for 3-ethoxybenzenethiol?
The canonical SMILES for 3-ethoxybenzenethiol is CCOc1cccc(S)c1.
What is the InChIKey of 3-ethoxybenzenethiol?
The InChIKey is RTJMJGJLVSKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-2-9-7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3.
What are the key properties of 3-ethoxybenzenethiol?
3-ethoxybenzenethiol has a molecular weight of 154.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxybenzenethiol is sourced from PubChem (CID 2736350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).