6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol

C13H27N5OS — CID 107707232

IUPAC6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol
SMILESCC(C)(C)NCCn1nnnc1SCCCCCCO
InChIInChI=1S/C13H27N5OS/c1-13(2,3)14-8-9-18-12(15-16-17-18)20-11-7-5-4-6-10-19/h14,19H,4-11H2,1-3H3
InChIKeyPFEXZPDAKOSQJS-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.71
Rot. Bonds10

About 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol

6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol (PubChem CID 107707232) has the molecular formula C13H27N5OS and a molecular weight of 301.46 g/mol. Its IUPAC name is 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol.

Molecular Properties

Compound Name6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol
PubChem CID107707232
Molecular FormulaC13H27N5OS
Molecular Weight301.46 g/mol
Exact Mass301.19
IUPAC Name6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol
SMILESCC(C)(C)NCCn1nnnc1SCCCCCCO
InChIInChI=1S/C13H27N5OS/c1-13(2,3)14-8-9-18-12(15-16-17-18)20-11-7-5-4-6-10-19/h14,19H,4-11H2,1-3H3
InChIKeyPFEXZPDAKOSQJS-UHFFFAOYSA-N
XLogP1.71
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
CID 114476906
2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine
CID 113455919
N-[2-[5-(2,3-dichloroprop-2-enylsulfanyl)tetrazol-1-yl]ethyl]-2-methylpropan-2-amine
CID 79173497
2-methyl-N-[2-[5-[(1-methylpyrazol-3-yl)methylsulfanyl]tetrazol-1-yl]ethyl]propan-2-amine
CID 82870865
2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol
CID 115518634
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
2-methyl-N-[2-[5-[(5-methyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]ethyl]propan-2-amine
CID 103140437
N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine
CID 62578301
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922475
N-[2-[5-(3-methylsulfanylpropylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
CID 113474390
N-ethyl-2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethanamine
CID 114476900
12-(tert-butylamino)dodecan-1-ol
CID 159274393

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol?
The IUPAC name of 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol (CID 107707232) is 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol.
What is the SMILES notation for 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol?
The canonical SMILES for 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol is CC(C)(C)NCCn1nnnc1SCCCCCCO.
What is the InChIKey of 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol?
The InChIKey is PFEXZPDAKOSQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5OS/c1-13(2,3)14-8-9-18-12(15-16-17-18)20-11-7-5-4-6-10-19/h14,19H,4-11H2,1-3H3.
What are the key properties of 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol?
6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol has a molecular weight of 301.46 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol is sourced from PubChem (CID 107707232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).