2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol

C25H30OS — CID 19776189

IUPAC2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2c(S)ccc3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30OS/c1-24(2,3)20-14-16(15-21(23(20)26)25(4,5)6)13-19-18-10-8-7-9-17(18)11-12-22(19)27/h7-12,14-15,26-27H,13H2,1-6H3
InChIKeyWFKIJNCDTMQNCU-UHFFFAOYSA-N
MW378.58 g/mol
LogP7.02
Rot. Bonds2

About 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol

2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol (PubChem CID 19776189) has the molecular formula C25H30OS and a molecular weight of 378.58 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
PubChem CID19776189
Molecular FormulaC25H30OS
Molecular Weight378.58 g/mol
Exact Mass378.20
IUPAC Name2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2c(S)ccc3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H30OS/c1-24(2,3)20-14-16(15-21(23(20)26)25(4,5)6)13-19-18-10-8-7-9-17(18)11-12-22(19)27/h7-12,14-15,26-27H,13H2,1-6H3
InChIKeyWFKIJNCDTMQNCU-UHFFFAOYSA-N
XLogP7.02
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
2-tert-butyl-6-methyl-4-(naphthalen-1-ylmethyl)phenol
CID 20503924
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione
CID 175357707
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
1-bromo-3-tert-butylnaphthalen-2-ol
CID 164578016
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
CID 154019174

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol (CID 19776189) is 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol is CC(C)(C)c1cc(Cc2c(S)ccc3ccccc23)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol?
The InChIKey is WFKIJNCDTMQNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30OS/c1-24(2,3)20-14-16(15-21(23(20)26)25(4,5)6)13-19-18-10-8-7-9-17(18)11-12-22(19)27/h7-12,14-15,26-27H,13H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol?
2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol has a molecular weight of 378.58 g/mol, XLogP of 7.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol is sourced from PubChem (CID 19776189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).