3-chloro-4-ethyl-2-sulfanylphenol

C8H9ClOS — CID 21418410

IUPAC3-chloro-4-ethyl-2-sulfanylphenol
SMILESCCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C8H9ClOS/c1-2-5-3-4-6(10)8(11)7(5)9/h3-4,10-11H,2H2,1H3
InChIKeyPCXJDEAZTAVIEJ-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.90
Rot. Bonds1

About 3-chloro-4-ethyl-2-sulfanylphenol

3-chloro-4-ethyl-2-sulfanylphenol (PubChem CID 21418410) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 3-chloro-4-ethyl-2-sulfanylphenol.

Molecular Properties

Compound Name3-chloro-4-ethyl-2-sulfanylphenol
PubChem CID21418410
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name3-chloro-4-ethyl-2-sulfanylphenol
SMILESCCc1ccc(O)c(S)c1Cl
InChIInChI=1S/C8H9ClOS/c1-2-5-3-4-6(10)8(11)7(5)9/h3-4,10-11H,2H2,1H3
InChIKeyPCXJDEAZTAVIEJ-UHFFFAOYSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-chloro-4-ethyl-2-sulfanylphenol?
The IUPAC name of 3-chloro-4-ethyl-2-sulfanylphenol (CID 21418410) is 3-chloro-4-ethyl-2-sulfanylphenol.
What is the SMILES notation for 3-chloro-4-ethyl-2-sulfanylphenol?
The canonical SMILES for 3-chloro-4-ethyl-2-sulfanylphenol is CCc1ccc(O)c(S)c1Cl.
What is the InChIKey of 3-chloro-4-ethyl-2-sulfanylphenol?
The InChIKey is PCXJDEAZTAVIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-2-5-3-4-6(10)8(11)7(5)9/h3-4,10-11H,2H2,1H3.
What are the key properties of 3-chloro-4-ethyl-2-sulfanylphenol?
3-chloro-4-ethyl-2-sulfanylphenol has a molecular weight of 188.68 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethyl-2-sulfanylphenol is sourced from PubChem (CID 21418410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).