2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite

C10H7F2IS — CID 177207854

IUPAC2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite
SMILESCc1cc(C#CSI)ccc1C(F)F
InChIInChI=1S/C10H7F2IS/c1-7-6-8(4-5-14-13)2-3-9(7)10(11)12/h2-3,6,10H,1H3
InChIKeyRSZNKSZYUNFTNI-UHFFFAOYSA-N
MW324.13 g/mol
LogP4.32
Rot. Bonds1

About 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite

2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite (PubChem CID 177207854) has the molecular formula C10H7F2IS and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite
PubChem CID177207854
Molecular FormulaC10H7F2IS
Molecular Weight324.13 g/mol
Exact Mass323.93
IUPAC Name2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite
SMILESCc1cc(C#CSI)ccc1C(F)F
InChIInChI=1S/C10H7F2IS/c1-7-6-8(4-5-14-13)2-3-9(7)10(11)12/h2-3,6,10H,1H3
InChIKeyRSZNKSZYUNFTNI-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite (CID 177207854) is 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite is Cc1cc(C#CSI)ccc1C(F)F.
What is the InChIKey of 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite?
The InChIKey is RSZNKSZYUNFTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2IS/c1-7-6-8(4-5-14-13)2-3-9(7)10(11)12/h2-3,6,10H,1H3.
What are the key properties of 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite?
2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite has a molecular weight of 324.13 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-3-methylphenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 177207854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).