3-chloro-2-(methylamino)benzenethiol

C7H8ClNS — CID 89377589

IUPAC3-chloro-2-(methylamino)benzenethiol
SMILESCNc1c(S)cccc1Cl
InChIInChI=1S/C7H8ClNS/c1-9-7-5(8)3-2-4-6(7)10/h2-4,9-10H,1H3
InChIKeyZAEQFWRHGZUKOR-UHFFFAOYSA-N
MW173.67 g/mol
LogP2.67
Rot. Bonds1

About 3-chloro-2-(methylamino)benzenethiol

3-chloro-2-(methylamino)benzenethiol (PubChem CID 89377589) has the molecular formula C7H8ClNS and a molecular weight of 173.67 g/mol. Its IUPAC name is 3-chloro-2-(methylamino)benzenethiol.

Molecular Properties

Compound Name3-chloro-2-(methylamino)benzenethiol
PubChem CID89377589
Molecular FormulaC7H8ClNS
Molecular Weight173.67 g/mol
Exact Mass173.01
IUPAC Name3-chloro-2-(methylamino)benzenethiol
SMILESCNc1c(S)cccc1Cl
InChIInChI=1S/C7H8ClNS/c1-9-7-5(8)3-2-4-6(7)10/h2-4,9-10H,1H3
InChIKeyZAEQFWRHGZUKOR-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.67
LogP ≤ 52.67
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-2-(methylamino)benzenethiol?
The IUPAC name of 3-chloro-2-(methylamino)benzenethiol (CID 89377589) is 3-chloro-2-(methylamino)benzenethiol.
What is the SMILES notation for 3-chloro-2-(methylamino)benzenethiol?
The canonical SMILES for 3-chloro-2-(methylamino)benzenethiol is CNc1c(S)cccc1Cl.
What is the InChIKey of 3-chloro-2-(methylamino)benzenethiol?
The InChIKey is ZAEQFWRHGZUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNS/c1-9-7-5(8)3-2-4-6(7)10/h2-4,9-10H,1H3.
What are the key properties of 3-chloro-2-(methylamino)benzenethiol?
3-chloro-2-(methylamino)benzenethiol has a molecular weight of 173.67 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(methylamino)benzenethiol is sourced from PubChem (CID 89377589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).