2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol

C48H90OS2 — CID 22065486

IUPAC2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCCCCCCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H90OS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50-42-44-40-45(47(49)46(41-44)48(3,4)5)43-51-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40-41,49H,6-39,42-43H2,1-5H3
InChIKeyZEFCPDNXDIXUSZ-UHFFFAOYSA-N
MW747.38 g/mol
LogP17.68
Rot. Bonds38

About 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol

2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol (PubChem CID 22065486) has the molecular formula C48H90OS2 and a molecular weight of 747.38 g/mol. Its IUPAC name is 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
PubChem CID22065486
Molecular FormulaC48H90OS2
Molecular Weight747.38 g/mol
Exact Mass746.64
IUPAC Name2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCCCCCCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H90OS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50-42-44-40-45(47(49)46(41-44)48(3,4)5)43-51-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40-41,49H,6-39,42-43H2,1-5H3
InChIKeyZEFCPDNXDIXUSZ-UHFFFAOYSA-N
XLogP17.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.38
LogP ≤ 517.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(decylsulfanylmethyl)-6-methylphenol;2-methyl-4,6-bis(nonylsulfanylmethyl)phenol
CID 89120375
2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
CID 155191739
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
CID 156698134
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
CID 87221384
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
CID 169276219
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
CID 22065456
4-bromo-2,6-bis(octylsulfanylmethyl)phenol
CID 71398376
4-methyl-2,6-bis(pentylsulfanylmethyl)phenol
CID 141259435
1-tert-butyl-4-(octylsulfanylmethyl)benzene
CID 10803615

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol?
The IUPAC name of 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol (CID 22065486) is 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol.
What is the SMILES notation for 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol?
The canonical SMILES for 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol is CCCCCCCCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCCCCCCCC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol?
The InChIKey is ZEFCPDNXDIXUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90OS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50-42-44-40-45(47(49)46(41-44)48(3,4)5)43-51-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40-41,49H,6-39,42-43H2,1-5H3.
What are the key properties of 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol?
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol has a molecular weight of 747.38 g/mol, XLogP of 17.68, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol is sourced from PubChem (CID 22065486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).