2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid

C6H6F2N4O2S — CID 81217649

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1nnnn1C1CC1
InChIInChI=1S/C6H6F2N4O2S/c7-6(8,4(13)14)15-5-9-10-11-12(5)3-1-2-3/h3H,1-2H2,(H,13,14)
InChIKeyVPIBSZDPFHABIZ-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.78
Rot. Bonds4

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid (PubChem CID 81217649) has the molecular formula C6H6F2N4O2S and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid
PubChem CID81217649
Molecular FormulaC6H6F2N4O2S
Molecular Weight236.20 g/mol
Exact Mass236.02
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1nnnn1C1CC1
InChIInChI=1S/C6H6F2N4O2S/c7-6(8,4(13)14)15-5-9-10-11-12(5)3-1-2-3/h3H,1-2H2,(H,13,14)
InChIKeyVPIBSZDPFHABIZ-UHFFFAOYSA-N
XLogP0.78
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid (CID 81217649) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid is O=C(O)C(F)(F)Sc1nnnn1C1CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid?
The InChIKey is VPIBSZDPFHABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N4O2S/c7-6(8,4(13)14)15-5-9-10-11-12(5)3-1-2-3/h3H,1-2H2,(H,13,14).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid has a molecular weight of 236.20 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid is sourced from PubChem (CID 81217649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).