3-amino-2-chlorobenzenethiol

C6H6ClNS — CID 91874116

IUPAC3-amino-2-chlorobenzenethiol
SMILESNc1cccc(S)c1Cl
InChIInChI=1S/C6H6ClNS/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2
InChIKeyMEYHHNINZXLQDF-UHFFFAOYSA-N
MW159.64 g/mol
LogP2.21
Rot. Bonds

About 3-amino-2-chlorobenzenethiol

3-amino-2-chlorobenzenethiol (PubChem CID 91874116) has the molecular formula C6H6ClNS and a molecular weight of 159.64 g/mol. Its IUPAC name is 3-amino-2-chlorobenzenethiol.

Molecular Properties

Compound Name3-amino-2-chlorobenzenethiol
PubChem CID91874116
Molecular FormulaC6H6ClNS
Molecular Weight159.64 g/mol
Exact Mass158.99
IUPAC Name3-amino-2-chlorobenzenethiol
SMILESNc1cccc(S)c1Cl
InChIInChI=1S/C6H6ClNS/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2
InChIKeyMEYHHNINZXLQDF-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.64
LogP ≤ 52.21
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 3-amino-2-chlorobenzenethiol?
The IUPAC name of 3-amino-2-chlorobenzenethiol (CID 91874116) is 3-amino-2-chlorobenzenethiol.
What is the SMILES notation for 3-amino-2-chlorobenzenethiol?
The canonical SMILES for 3-amino-2-chlorobenzenethiol is Nc1cccc(S)c1Cl.
What is the InChIKey of 3-amino-2-chlorobenzenethiol?
The InChIKey is MEYHHNINZXLQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNS/c7-6-4(8)2-1-3-5(6)9/h1-3,9H,8H2.
What are the key properties of 3-amino-2-chlorobenzenethiol?
3-amino-2-chlorobenzenethiol has a molecular weight of 159.64 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chlorobenzenethiol is sourced from PubChem (CID 91874116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).