5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol

C12H18O2S — CID 101177589

IUPAC5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol
SMILESCSCc1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C12H18O2S/c1-12(2,3)9-5-8(7-15-4)11(14)10(13)6-9/h5-6,13-14H,7H2,1-4H3
InChIKeyCIORAYBJCWVIFM-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.26
Rot. Bonds2

About 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol

5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol (PubChem CID 101177589) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol
PubChem CID101177589
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol
SMILESCSCc1cc(C(C)(C)C)cc(O)c1O
InChIInChI=1S/C12H18O2S/c1-12(2,3)9-5-8(7-15-4)11(14)10(13)6-9/h5-6,13-14H,7H2,1-4H3
InChIKeyCIORAYBJCWVIFM-UHFFFAOYSA-N
XLogP3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117323974
[2,4-ditert-butyl-6-(methylsulfanylmethyl)phenyl]phosphane
CID 100974841
4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline
CID 19046449
2,5-difluoro-4-(methylsulfanylmethyl)phenol
CID 151928528
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
CID 12652152
5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117377108
2-(5-tert-butyl-2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 175490941
3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one
CID 117347056
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
CID 102028542
5-tert-butyl-3-[(2-methylmorpholin-4-yl)methyl]benzene-1,2-diol
CID 17392579

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol (CID 101177589) is 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol is CSCc1cc(C(C)(C)C)cc(O)c1O.
What is the InChIKey of 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol?
The InChIKey is CIORAYBJCWVIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-12(2,3)9-5-8(7-15-4)11(14)10(13)6-9/h5-6,13-14H,7H2,1-4H3.
What are the key properties of 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol?
5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol has a molecular weight of 226.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(methylsulfanylmethyl)benzene-1,2-diol is sourced from PubChem (CID 101177589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).