2-chloro-6-iodobenzenethiol

C6H4ClIS — CID 91874122

IUPAC2-chloro-6-iodobenzenethiol
SMILESSc1c(Cl)cccc1I
InChIInChI=1S/C6H4ClIS/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChIKeyLNUGIEXCTINBGX-UHFFFAOYSA-N
MW270.52 g/mol
LogP3.23
Rot. Bonds

About 2-chloro-6-iodobenzenethiol

2-chloro-6-iodobenzenethiol (PubChem CID 91874122) has the molecular formula C6H4ClIS and a molecular weight of 270.52 g/mol. Its IUPAC name is 2-chloro-6-iodobenzenethiol.

Molecular Properties

Compound Name2-chloro-6-iodobenzenethiol
PubChem CID91874122
Molecular FormulaC6H4ClIS
Molecular Weight270.52 g/mol
Exact Mass269.88
IUPAC Name2-chloro-6-iodobenzenethiol
SMILESSc1c(Cl)cccc1I
InChIInChI=1S/C6H4ClIS/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChIKeyLNUGIEXCTINBGX-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-iodobenzenethiol?
The IUPAC name of 2-chloro-6-iodobenzenethiol (CID 91874122) is 2-chloro-6-iodobenzenethiol.
What is the SMILES notation for 2-chloro-6-iodobenzenethiol?
The canonical SMILES for 2-chloro-6-iodobenzenethiol is Sc1c(Cl)cccc1I.
What is the InChIKey of 2-chloro-6-iodobenzenethiol?
The InChIKey is LNUGIEXCTINBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClIS/c7-4-2-1-3-5(8)6(4)9/h1-3,9H.
What are the key properties of 2-chloro-6-iodobenzenethiol?
2-chloro-6-iodobenzenethiol has a molecular weight of 270.52 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-iodobenzenethiol is sourced from PubChem (CID 91874122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).