2-amino-4,5-dimethylbenzenethiol;hydrochloride

C8H12ClNS — CID 3056307

IUPAC2-amino-4,5-dimethylbenzenethiol;hydrochloride
SMILESCc1cc(N)c(S)cc1C.Cl
InChIInChI=1S/C8H11NS.ClH/c1-5-3-7(9)8(10)4-6(5)2;/h3-4,10H,9H2,1-2H3;1H
InChIKeyIMZGYPGQERGYQT-UHFFFAOYSA-N
MW189.71 g/mol
LogP2.60
Rot. Bonds

About 2-amino-4,5-dimethylbenzenethiol;hydrochloride

2-amino-4,5-dimethylbenzenethiol;hydrochloride (PubChem CID 3056307) has the molecular formula C8H12ClNS and a molecular weight of 189.71 g/mol. Its IUPAC name is 2-amino-4,5-dimethylbenzenethiol;hydrochloride.

Molecular Properties

Compound Name2-amino-4,5-dimethylbenzenethiol;hydrochloride
PubChem CID3056307
Molecular FormulaC8H12ClNS
Molecular Weight189.71 g/mol
Exact Mass189.04
IUPAC Name2-amino-4,5-dimethylbenzenethiol;hydrochloride
SMILESCc1cc(N)c(S)cc1C.Cl
InChIInChI=1S/C8H11NS.ClH/c1-5-3-7(9)8(10)4-6(5)2;/h3-4,10H,9H2,1-2H3;1H
InChIKeyIMZGYPGQERGYQT-UHFFFAOYSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethylbenzenethiol;hydrochloride?
The IUPAC name of 2-amino-4,5-dimethylbenzenethiol;hydrochloride (CID 3056307) is 2-amino-4,5-dimethylbenzenethiol;hydrochloride.
What is the SMILES notation for 2-amino-4,5-dimethylbenzenethiol;hydrochloride?
The canonical SMILES for 2-amino-4,5-dimethylbenzenethiol;hydrochloride is Cc1cc(N)c(S)cc1C.Cl.
What is the InChIKey of 2-amino-4,5-dimethylbenzenethiol;hydrochloride?
The InChIKey is IMZGYPGQERGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS.ClH/c1-5-3-7(9)8(10)4-6(5)2;/h3-4,10H,9H2,1-2H3;1H.
What are the key properties of 2-amino-4,5-dimethylbenzenethiol;hydrochloride?
2-amino-4,5-dimethylbenzenethiol;hydrochloride has a molecular weight of 189.71 g/mol, XLogP of 2.60, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethylbenzenethiol;hydrochloride is sourced from PubChem (CID 3056307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).