1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione

C9H18N4S — CID 61472390

IUPAC1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)CCCC(C)n1[nH]nnc1=S
InChIInChI=1S/C9H18N4S/c1-7(2)5-4-6-8(3)13-9(14)10-11-12-13/h7-8H,4-6H2,1-3H3,(H,10,12,14)
InChIKeyCTCNGIXCLWAQMX-UHFFFAOYSA-N
MW214.34 g/mol
LogP2.72
Rot. Bonds5

About 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione

1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione (PubChem CID 61472390) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione
PubChem CID61472390
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)CCCC(C)n1[nH]nnc1=S
InChIInChI=1S/C9H18N4S/c1-7(2)5-4-6-8(3)13-9(14)10-11-12-13/h7-8H,4-6H2,1-3H3,(H,10,12,14)
InChIKeyCTCNGIXCLWAQMX-UHFFFAOYSA-N
XLogP2.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione (CID 61472390) is 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione is CC(C)CCCC(C)n1[nH]nnc1=S.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is CTCNGIXCLWAQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-7(2)5-4-6-8(3)13-9(14)10-11-12-13/h7-8H,4-6H2,1-3H3,(H,10,12,14).
What are the key properties of 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione?
1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 214.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 61472390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).