2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol

C19H28N2OS2 — CID 10316741

IUPAC2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol
SMILESCSc1nnc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIInChI=1S/C19H28N2OS2/c1-18(2,3)13-10-12(11-14(16(13)22)19(4,5)6)8-9-15-20-21-17(23-7)24-15/h10-11,22H,8-9H2,1-7H3
InChIKeyYUZMPAIUJYYMRZ-UHFFFAOYSA-N
MW364.58 g/mol
LogP5.35
Rot. Bonds4

About 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol

2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol (PubChem CID 10316741) has the molecular formula C19H28N2OS2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol
PubChem CID10316741
Molecular FormulaC19H28N2OS2
Molecular Weight364.58 g/mol
Exact Mass364.16
IUPAC Name2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol
SMILESCSc1nnc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIInChI=1S/C19H28N2OS2/c1-18(2,3)13-10-12(11-14(16(13)22)19(4,5)6)8-9-15-20-21-17(23-7)24-15/h10-11,22H,8-9H2,1-7H3
InChIKeyYUZMPAIUJYYMRZ-UHFFFAOYSA-N
XLogP5.35
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol (CID 10316741) is 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol is CSc1nnc(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol?
The InChIKey is YUZMPAIUJYYMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS2/c1-18(2,3)13-10-12(11-14(16(13)22)19(4,5)6)8-9-15-20-21-17(23-7)24-15/h10-11,22H,8-9H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol?
2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol has a molecular weight of 364.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)ethyl]phenol is sourced from PubChem (CID 10316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).