1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione

C5H8F2N4S — CID 130677773

IUPAC1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
SMILESCC(CC(F)F)n1[nH]nnc1=S
InChIInChI=1S/C5H8F2N4S/c1-3(2-4(6)7)11-5(12)8-9-10-11/h3-4H,2H2,1H3,(H,8,10,12)
InChIKeyKAFPJHVJTHWAFJ-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.55
Rot. Bonds3

About 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione

1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione (PubChem CID 130677773) has the molecular formula C5H8F2N4S and a molecular weight of 194.21 g/mol. Its IUPAC name is 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
PubChem CID130677773
Molecular FormulaC5H8F2N4S
Molecular Weight194.21 g/mol
Exact Mass194.04
IUPAC Name1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione
SMILESCC(CC(F)F)n1[nH]nnc1=S
InChIInChI=1S/C5H8F2N4S/c1-3(2-4(6)7)11-5(12)8-9-10-11/h3-4H,2H2,1H3,(H,8,10,12)
InChIKeyKAFPJHVJTHWAFJ-UHFFFAOYSA-N
XLogP1.55
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-1-(1-methylethyl)-5H-tetrazole-5-thione
CID 7131396
1-Propyl-1H-tetrazole-5-thiol
CID 8831747
1-(3,3,3-trifluoropropyl)-2H-tetrazole-5-thione
CID 63226693
1-(4,4,4-trifluorobutan-2-yl)-2H-tetrazole-5-thione
CID 105926375
1-(2,2,3,3-tetrafluoropropyl)-2H-tetrazole-5-thione
CID 106290492
1-(4,4,4-trifluorobutyl)-2H-tetrazole-5-thione
CID 115520988
1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
CID 115520989
1-(4-fluorobutyl)-2H-tetrazole-5-thione
CID 130592980
1-(3,3-difluorocyclopentyl)-2H-tetrazole-5-thione
CID 130616652
1-(1,1,1-trifluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130948217
1-(1,1-difluoropropan-2-yl)-2H-tetrazole-5-thione
CID 130992840
1-(3,3-Difluorocyclobutyl)-1h-1,2,3,4-tetrazole-5-thiol
CID 164651853

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione (CID 130677773) is 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione is CC(CC(F)F)n1[nH]nnc1=S.
What is the InChIKey of 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is KAFPJHVJTHWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2N4S/c1-3(2-4(6)7)11-5(12)8-9-10-11/h3-4H,2H2,1H3,(H,8,10,12).
What are the key properties of 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione?
1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 194.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobutan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 130677773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).