2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol

C19H30N4OS2 — CID 13061948

IUPAC2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol
SMILESCn1nnnc1SCCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30N4OS2/c1-18(2,3)14-11-13(12-15(16(14)24)19(4,5)6)25-9-8-10-26-17-20-21-22-23(17)7/h11-12,24H,8-10H2,1-7H3
InChIKeyXHVQGRHFEFZCOW-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.79
Rot. Bonds6

About 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol

2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol (PubChem CID 13061948) has the molecular formula C19H30N4OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol
PubChem CID13061948
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC Name2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol
SMILESCn1nnnc1SCCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30N4OS2/c1-18(2,3)14-11-13(12-15(16(14)24)19(4,5)6)25-9-8-10-26-17-20-21-22-23(17)7/h11-12,24H,8-10H2,1-7H3
InChIKeyXHVQGRHFEFZCOW-UHFFFAOYSA-N
XLogP4.79
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol (CID 13061948) is 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol is Cn1nnnc1SCCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol?
The InChIKey is XHVQGRHFEFZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS2/c1-18(2,3)14-11-13(12-15(16(14)24)19(4,5)6)25-9-8-10-26-17-20-21-22-23(17)7/h11-12,24H,8-10H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol?
2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol has a molecular weight of 394.61 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]phenol is sourced from PubChem (CID 13061948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).