1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione

C7H10F2N4S — CID 131187103

IUPAC1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione
SMILESFC1(F)CCC(n2[nH]nnc2=S)CC1
InChIInChI=1S/C7H10F2N4S/c8-7(9)3-1-5(2-4-7)13-6(14)10-11-12-13/h5H,1-4H2,(H,10,12,14)
InChIKeyNLYNLIATBRXBFO-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.09
Rot. Bonds1

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

1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione (PubChem CID 131187103) has the molecular formula C7H10F2N4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione
PubChem CID131187103
Molecular FormulaC7H10F2N4S
Molecular Weight220.25 g/mol
Exact Mass220.06
IUPAC Name1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione
SMILESFC1(F)CCC(n2[nH]nnc2=S)CC1
InChIInChI=1S/C7H10F2N4S/c8-7(9)3-1-5(2-4-7)13-6(14)10-11-12-13/h5H,1-4H2,(H,10,12,14)
InChIKeyNLYNLIATBRXBFO-UHFFFAOYSA-N
XLogP2.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.09
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-cyclohexyl-1H-1,2,3,4-tetrazole-5-thiol
CID 708462
1-(5,5,5-trifluoropentyl)-2H-tetrazole-5-thione
CID 115520989
1-(3,3-difluorocyclopentyl)-2H-tetrazole-5-thione
CID 130616652

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione (CID 131187103) is 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione is FC1(F)CCC(n2[nH]nnc2=S)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione?
The InChIKey is NLYNLIATBRXBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N4S/c8-7(9)3-1-5(2-4-7)13-6(14)10-11-12-13/h5H,1-4H2,(H,10,12,14).
What are the key properties of 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione?
1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione has a molecular weight of 220.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 131187103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).