5-chloro-2-methoxybenzenethiol

C7H7ClOS — CID 12772785

IUPAC5-chloro-2-methoxybenzenethiol
SMILESCOc1ccc(Cl)cc1S
InChIInChI=1S/C7H7ClOS/c1-9-6-3-2-5(8)4-7(6)10/h2-4,10H,1H3
InChIKeyYNNXBGVXIHSTCN-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.64
Rot. Bonds1

About 5-chloro-2-methoxybenzenethiol

5-chloro-2-methoxybenzenethiol (PubChem CID 12772785) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 5-chloro-2-methoxybenzenethiol.

Molecular Properties

Compound Name5-chloro-2-methoxybenzenethiol
PubChem CID12772785
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name5-chloro-2-methoxybenzenethiol
SMILESCOc1ccc(Cl)cc1S
InChIInChI=1S/C7H7ClOS/c1-9-6-3-2-5(8)4-7(6)10/h2-4,10H,1H3
InChIKeyYNNXBGVXIHSTCN-UHFFFAOYSA-N
XLogP2.64
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.64
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 5-chloro-2-methoxybenzenethiol?
The IUPAC name of 5-chloro-2-methoxybenzenethiol (CID 12772785) is 5-chloro-2-methoxybenzenethiol.
What is the SMILES notation for 5-chloro-2-methoxybenzenethiol?
The canonical SMILES for 5-chloro-2-methoxybenzenethiol is COc1ccc(Cl)cc1S.
What is the InChIKey of 5-chloro-2-methoxybenzenethiol?
The InChIKey is YNNXBGVXIHSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-9-6-3-2-5(8)4-7(6)10/h2-4,10H,1H3.
What are the key properties of 5-chloro-2-methoxybenzenethiol?
5-chloro-2-methoxybenzenethiol has a molecular weight of 174.65 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxybenzenethiol is sourced from PubChem (CID 12772785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).