4-tert-butyl-2,3-dichlorobenzenethiol

C10H12Cl2S — CID 23530910

IUPAC4-tert-butyl-2,3-dichlorobenzenethiol
SMILESCC(C)(C)c1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C10H12Cl2S/c1-10(2,3)6-4-5-7(13)9(12)8(6)11/h4-5,13H,1-3H3
InChIKeyQBSJTKDWZHONRM-UHFFFAOYSA-N
MW235.18 g/mol
LogP4.58
Rot. Bonds

About 4-tert-butyl-2,3-dichlorobenzenethiol

4-tert-butyl-2,3-dichlorobenzenethiol (PubChem CID 23530910) has the molecular formula C10H12Cl2S and a molecular weight of 235.18 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dichlorobenzenethiol.

Molecular Properties

Compound Name4-tert-butyl-2,3-dichlorobenzenethiol
PubChem CID23530910
Molecular FormulaC10H12Cl2S
Molecular Weight235.18 g/mol
Exact Mass234.00
IUPAC Name4-tert-butyl-2,3-dichlorobenzenethiol
SMILESCC(C)(C)c1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C10H12Cl2S/c1-10(2,3)6-4-5-7(13)9(12)8(6)11/h4-5,13H,1-3H3
InChIKeyQBSJTKDWZHONRM-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-tert-butyl-2,3-dichlorobenzenethiol?
The IUPAC name of 4-tert-butyl-2,3-dichlorobenzenethiol (CID 23530910) is 4-tert-butyl-2,3-dichlorobenzenethiol.
What is the SMILES notation for 4-tert-butyl-2,3-dichlorobenzenethiol?
The canonical SMILES for 4-tert-butyl-2,3-dichlorobenzenethiol is CC(C)(C)c1ccc(S)c(Cl)c1Cl.
What is the InChIKey of 4-tert-butyl-2,3-dichlorobenzenethiol?
The InChIKey is QBSJTKDWZHONRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2S/c1-10(2,3)6-4-5-7(13)9(12)8(6)11/h4-5,13H,1-3H3.
What are the key properties of 4-tert-butyl-2,3-dichlorobenzenethiol?
4-tert-butyl-2,3-dichlorobenzenethiol has a molecular weight of 235.18 g/mol, XLogP of 4.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dichlorobenzenethiol is sourced from PubChem (CID 23530910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).