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

C19H30N4OS2 — CID 88700565

IUPAC2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol
SMILESCn1nnnc1SCCC(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30N4OS2/c1-18(2,3)13-10-12(11-14(16(13)24)19(4,5)6)15(25)8-9-26-17-20-21-22-23(17)7/h10-11,15,24-25H,8-9H2,1-7H3
InChIKeyHANWKMKXSXXCRX-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.66
Rot. Bonds5

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

2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol (PubChem CID 88700565) 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)sulfanyl-1-sulfanylpropyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol
PubChem CID88700565
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC Name2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol
SMILESCn1nnnc1SCCC(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30N4OS2/c1-18(2,3)13-10-12(11-14(16(13)24)19(4,5)6)15(25)8-9-26-17-20-21-22-23(17)7/h10-11,15,24-25H,8-9H2,1-7H3
InChIKeyHANWKMKXSXXCRX-UHFFFAOYSA-N
XLogP4.66
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 3088383
CID 3088383
CID 13061948
CID 13061948
CID 88514085
CID 88514085
CID 90274801
CID 90274801
CID 140994885
CID 140994885
CID 136027044
CID 136027044

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol (CID 88700565) is 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol is Cn1nnnc1SCCC(S)c1cc(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)sulfanyl-1-sulfanylpropyl]phenol?
The InChIKey is HANWKMKXSXXCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS2/c1-18(2,3)13-10-12(11-14(16(13)24)19(4,5)6)15(25)8-9-26-17-20-21-22-23(17)7/h10-11,15,24-25H,8-9H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol?
2,6-ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol has a molecular weight of 394.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 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)sulfanyl-1-sulfanylpropyl]phenol is sourced from PubChem (CID 88700565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).