1-(2-ethylhexyl)-2H-tetrazole-5-thione

C9H18N4S — CID 20780722

IUPAC1-(2-ethylhexyl)-2H-tetrazole-5-thione
SMILESCCCCC(CC)Cn1[nH]nnc1=S
InChIInChI=1S/C9H18N4S/c1-3-5-6-8(4-2)7-13-9(14)10-11-12-13/h8H,3-7H2,1-2H3,(H,10,12,14)
InChIKeyKXXQZVUBGABSJC-UHFFFAOYSA-N
MW214.34 g/mol
LogP2.55
Rot. Bonds6

About 1-(2-ethylhexyl)-2H-tetrazole-5-thione

1-(2-ethylhexyl)-2H-tetrazole-5-thione (PubChem CID 20780722) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2H-tetrazole-5-thione
PubChem CID20780722
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name1-(2-ethylhexyl)-2H-tetrazole-5-thione
SMILESCCCCC(CC)Cn1[nH]nnc1=S
InChIInChI=1S/C9H18N4S/c1-3-5-6-8(4-2)7-13-9(14)10-11-12-13/h8H,3-7H2,1-2H3,(H,10,12,14)
InChIKeyKXXQZVUBGABSJC-UHFFFAOYSA-N
XLogP2.55
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 52.55
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-octyl-5-mercapto-1H-tetrazole
CID 18552320
1-Octyl-5-mercaptotetrazolesodiumsalt
CID 69955370
1-heptyl-2H-tetrazole-5-thione
CID 12904017
1-tetradecyl-2H-tetrazole-5-thione
CID 20161128
1-decyl-2H-tetrazole-5-thione
CID 21136922
1-Dodecyl-1,2-dihydro-5H-tetrazole-5-thione
CID 22709239
1-Methyl-5-octan-4-yl-2,5-dihydrotetrazole
CID 123405639
1-heptan-3-yl-2H-tetrazole-5-thione
CID 123422083
1-Methyl-5-nonan-5-yl-2,5-dihydrotetrazole
CID 123524641
1-(Cyclohexylmethyl)-5-ethyl-2,5-dihydrotetrazole
CID 163582276
sodium;hydride;1-octyl-2H-tetrazole-5-thione
CID 173233563
sodium 1-octyl-2H-tetrazole-5-thione
CID 18552319

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2-ethylhexyl)-2H-tetrazole-5-thione (CID 20780722) is 1-(2-ethylhexyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2-ethylhexyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2-ethylhexyl)-2H-tetrazole-5-thione is CCCCC(CC)Cn1[nH]nnc1=S.
What is the InChIKey of 1-(2-ethylhexyl)-2H-tetrazole-5-thione?
The InChIKey is KXXQZVUBGABSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-5-6-8(4-2)7-13-9(14)10-11-12-13/h8H,3-7H2,1-2H3,(H,10,12,14).
What are the key properties of 1-(2-ethylhexyl)-2H-tetrazole-5-thione?
1-(2-ethylhexyl)-2H-tetrazole-5-thione has a molecular weight of 214.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 20780722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).