1-(2-chlorophenoxy)ethanethiol

C8H9ClOS — CID 147588927

IUPAC1-(2-chlorophenoxy)ethanethiol
SMILESCC(S)Oc1ccccc1Cl
InChIInChI=1S/C8H9ClOS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKeyFXWXSDHHFGGLMR-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.99
Rot. Bonds2

About 1-(2-chlorophenoxy)ethanethiol

1-(2-chlorophenoxy)ethanethiol (PubChem CID 147588927) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 1-(2-chlorophenoxy)ethanethiol.

Molecular Properties

Compound Name1-(2-chlorophenoxy)ethanethiol
PubChem CID147588927
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name1-(2-chlorophenoxy)ethanethiol
SMILESCC(S)Oc1ccccc1Cl
InChIInChI=1S/C8H9ClOS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKeyFXWXSDHHFGGLMR-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-propan-2-yloxybenzene;ethane
CID 143368114
1-(2-fluorophenoxy)ethanethiol
CID 166973393
3-(2-chlorophenoxy)butan-1-ol
CID 82076432
(2R)-2-[(1S)-1-(2-chlorophenoxy)ethyl]oxirane
CID 129394098
1-(2-chlorophenoxy)-1-(2-chlorophenyl)propan-2-amine
CID 55022474
1-(1-bromopropoxy)-2-chlorobenzene
CID 67903690
1-chloro-2-methoxybenzene
CID 13011
2-(2-chlorophenoxy)pentan-3-one
CID 64866523
(2S)-2-(2-chlorophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 891501
(2S)-2-(2-chlorophenoxy)butan-1-amine
CID 94266424
1-(2-chlorophenoxy)ethyl 4-hydroxybenzoate
CID 174499902
methyl 2-amino-3-(2-chlorophenoxy)butanoate
CID 86263211

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenoxy)ethanethiol?
The IUPAC name of 1-(2-chlorophenoxy)ethanethiol (CID 147588927) is 1-(2-chlorophenoxy)ethanethiol.
What is the SMILES notation for 1-(2-chlorophenoxy)ethanethiol?
The canonical SMILES for 1-(2-chlorophenoxy)ethanethiol is CC(S)Oc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenoxy)ethanethiol?
The InChIKey is FXWXSDHHFGGLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-6,11H,1H3.
What are the key properties of 1-(2-chlorophenoxy)ethanethiol?
1-(2-chlorophenoxy)ethanethiol has a molecular weight of 188.68 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenoxy)ethanethiol is sourced from PubChem (CID 147588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).