2,4-difluoro-6-iodo-3-methylbenzenethiol

C7H5F2IS — CID 174810107

IUPAC2,4-difluoro-6-iodo-3-methylbenzenethiol
SMILESCc1c(F)cc(I)c(S)c1F
InChIInChI=1S/C7H5F2IS/c1-3-4(8)2-5(10)7(11)6(3)9/h2,11H,1H3
InChIKeyFLPNIXSTMXRLRB-UHFFFAOYSA-N
MW286.08 g/mol
LogP3.17
Rot. Bonds

About 2,4-difluoro-6-iodo-3-methylbenzenethiol

2,4-difluoro-6-iodo-3-methylbenzenethiol (PubChem CID 174810107) has the molecular formula C7H5F2IS and a molecular weight of 286.08 g/mol. Its IUPAC name is 2,4-difluoro-6-iodo-3-methylbenzenethiol.

Molecular Properties

Compound Name2,4-difluoro-6-iodo-3-methylbenzenethiol
PubChem CID174810107
Molecular FormulaC7H5F2IS
Molecular Weight286.08 g/mol
Exact Mass285.91
IUPAC Name2,4-difluoro-6-iodo-3-methylbenzenethiol
SMILESCc1c(F)cc(I)c(S)c1F
InChIInChI=1S/C7H5F2IS/c1-3-4(8)2-5(10)7(11)6(3)9/h2,11H,1H3
InChIKeyFLPNIXSTMXRLRB-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 53.17
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 2,4-difluoro-6-iodo-3-methylbenzenethiol?
The IUPAC name of 2,4-difluoro-6-iodo-3-methylbenzenethiol (CID 174810107) is 2,4-difluoro-6-iodo-3-methylbenzenethiol.
What is the SMILES notation for 2,4-difluoro-6-iodo-3-methylbenzenethiol?
The canonical SMILES for 2,4-difluoro-6-iodo-3-methylbenzenethiol is Cc1c(F)cc(I)c(S)c1F.
What is the InChIKey of 2,4-difluoro-6-iodo-3-methylbenzenethiol?
The InChIKey is FLPNIXSTMXRLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2IS/c1-3-4(8)2-5(10)7(11)6(3)9/h2,11H,1H3.
What are the key properties of 2,4-difluoro-6-iodo-3-methylbenzenethiol?
2,4-difluoro-6-iodo-3-methylbenzenethiol has a molecular weight of 286.08 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-iodo-3-methylbenzenethiol is sourced from PubChem (CID 174810107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).