3-chloro-5-(2,6-diaminophenyl)benzenethiol

C12H11ClN2S — CID 91462474

IUPAC3-chloro-5-(2,6-diaminophenyl)benzenethiol
SMILESNc1cccc(N)c1-c1cc(S)cc(Cl)c1
InChIInChI=1S/C12H11ClN2S/c13-8-4-7(5-9(16)6-8)12-10(14)2-1-3-11(12)15/h1-6,16H,14-15H2
InChIKeyYDUHTRIJQFJKFU-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.46
Rot. Bonds1

About 3-chloro-5-(2,6-diaminophenyl)benzenethiol

3-chloro-5-(2,6-diaminophenyl)benzenethiol (PubChem CID 91462474) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 3-chloro-5-(2,6-diaminophenyl)benzenethiol.

Molecular Properties

Compound Name3-chloro-5-(2,6-diaminophenyl)benzenethiol
PubChem CID91462474
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name3-chloro-5-(2,6-diaminophenyl)benzenethiol
SMILESNc1cccc(N)c1-c1cc(S)cc(Cl)c1
InChIInChI=1S/C12H11ClN2S/c13-8-4-7(5-9(16)6-8)12-10(14)2-1-3-11(12)15/h1-6,16H,14-15H2
InChIKeyYDUHTRIJQFJKFU-UHFFFAOYSA-N
XLogP3.46
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chloro-5-(2,6-diaminophenyl)benzenethiol?
The IUPAC name of 3-chloro-5-(2,6-diaminophenyl)benzenethiol (CID 91462474) is 3-chloro-5-(2,6-diaminophenyl)benzenethiol.
What is the SMILES notation for 3-chloro-5-(2,6-diaminophenyl)benzenethiol?
The canonical SMILES for 3-chloro-5-(2,6-diaminophenyl)benzenethiol is Nc1cccc(N)c1-c1cc(S)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-(2,6-diaminophenyl)benzenethiol?
The InChIKey is YDUHTRIJQFJKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c13-8-4-7(5-9(16)6-8)12-10(14)2-1-3-11(12)15/h1-6,16H,14-15H2.
What are the key properties of 3-chloro-5-(2,6-diaminophenyl)benzenethiol?
3-chloro-5-(2,6-diaminophenyl)benzenethiol has a molecular weight of 250.75 g/mol, XLogP of 3.46, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,6-diaminophenyl)benzenethiol is sourced from PubChem (CID 91462474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).