1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one

C9H7F2IN4OS — CID 126576183

IUPAC1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)F)c2I)c1=O
InChIInChI=1S/C9H7F2IN4OS/c1-15-9(17)16(14-13-15)5-3-2-4-6(7(5)12)18-8(10)11/h2-4,8H,1H3
InChIKeyPCATYQRYSLUBAD-UHFFFAOYSA-N
MW384.15 g/mol
LogP1.89
Rot. Bonds3

About 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one (PubChem CID 126576183) has the molecular formula C9H7F2IN4OS and a molecular weight of 384.15 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
PubChem CID126576183
Molecular FormulaC9H7F2IN4OS
Molecular Weight384.15 g/mol
Exact Mass383.94
IUPAC Name1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)F)c2I)c1=O
InChIInChI=1S/C9H7F2IN4OS/c1-15-9(17)16(14-13-15)5-3-2-4-6(7(5)12)18-8(10)11/h2-4,8H,1H3
InChIKeyPCATYQRYSLUBAD-UHFFFAOYSA-N
XLogP1.89
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one (CID 126576183) is 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(SC(F)F)c2I)c1=O.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
The InChIKey is PCATYQRYSLUBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN4OS/c1-15-9(17)16(14-13-15)5-3-2-4-6(7(5)12)18-8(10)11/h2-4,8H,1H3.
What are the key properties of 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one has a molecular weight of 384.15 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126576183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).