5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole

C16H30N8OS — CID 18752805

IUPAC5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
SMILESCC(C)(CCCCS(=O)CCCCC(C)(C)c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C16H30N8OS/c1-15(2,13-17-21-22-18-13)9-5-7-11-26(25)12-8-6-10-16(3,4)14-19-23-24-20-14/h5-12H2,1-4H3,(H,17,18,21,22)(H,19,20,23,24)
InChIKeyPTVVXNVODCADGG-UHFFFAOYSA-N
MW382.54 g/mol
LogP2.06
Rot. Bonds12

About 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole

5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole (PubChem CID 18752805) has the molecular formula C16H30N8OS and a molecular weight of 382.54 g/mol. Its IUPAC name is 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
PubChem CID18752805
Molecular FormulaC16H30N8OS
Molecular Weight382.54 g/mol
Exact Mass382.23
IUPAC Name5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole
SMILESCC(C)(CCCCS(=O)CCCCC(C)(C)c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C16H30N8OS/c1-15(2,13-17-21-22-18-13)9-5-7-11-26(25)12-8-6-10-16(3,4)14-19-23-24-20-14/h5-12H2,1-4H3,(H,17,18,21,22)(H,19,20,23,24)
InChIKeyPTVVXNVODCADGG-UHFFFAOYSA-N
XLogP2.06
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole with MolForge

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Related Compounds

5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 143632830
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanoyl iodide
CID 148785658
disodium;2-ethoxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol;hydride
CID 173315832
5-[5-bromo-2-[5-bromo-2-(2H-tetrazol-5-yl)pentan-2-yl]sulfonylpentan-2-yl]-2H-tetrazole
CID 70484224
5-(2-methyl-1-phenylpropan-2-yl)-2H-tetrazole
CID 54416981
2,2-bis(2H-tetrazol-5-yl)tridecan-7-one
CID 91173697
2-cyclopentyloxy-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol
CID 18963059
sodium 2-(3,5-dichlorophenyl)-4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenolate
CID 23669744
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
O-[2-(2H-tetrazol-5-yl)propan-2-yl]hydroxylamine
CID 154283782
N-(2,2-difluoropropyl)-3-methyl-3-(2H-tetrazol-5-yl)butanamide
CID 167919523

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole?
The IUPAC name of 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole (CID 18752805) is 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole is CC(C)(CCCCS(=O)CCCCC(C)(C)c1nn[nH]n1)c1nn[nH]n1.
What is the InChIKey of 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole?
The InChIKey is PTVVXNVODCADGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8OS/c1-15(2,13-17-21-22-18-13)9-5-7-11-26(25)12-8-6-10-16(3,4)14-19-23-24-20-14/h5-12H2,1-4H3,(H,17,18,21,22)(H,19,20,23,24).
What are the key properties of 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole?
5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole has a molecular weight of 382.54 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-6-[5-methyl-5-(2H-tetrazol-5-yl)hexyl]sulfinylhexan-2-yl]-2H-tetrazole is sourced from PubChem (CID 18752805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).