2-tert-butyl-4-phenyl-3-sulfanylphenol

C16H18OS — CID 18620250

IUPAC2-tert-butyl-4-phenyl-3-sulfanylphenol
SMILESCC(C)(C)c1c(O)ccc(-c2ccccc2)c1S
InChIInChI=1S/C16H18OS/c1-16(2,3)14-13(17)10-9-12(15(14)18)11-7-5-4-6-8-11/h4-10,17-18H,1-3H3
InChIKeyYYHOUDZUHHCDRM-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.65
Rot. Bonds1

About 2-tert-butyl-4-phenyl-3-sulfanylphenol

2-tert-butyl-4-phenyl-3-sulfanylphenol (PubChem CID 18620250) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-3-sulfanylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-3-sulfanylphenol
PubChem CID18620250
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-tert-butyl-4-phenyl-3-sulfanylphenol
SMILESCC(C)(C)c1c(O)ccc(-c2ccccc2)c1S
InChIInChI=1S/C16H18OS/c1-16(2,3)14-13(17)10-9-12(15(14)18)11-7-5-4-6-8-11/h4-10,17-18H,1-3H3
InChIKeyYYHOUDZUHHCDRM-UHFFFAOYSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.65
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-(4-tert-butylphenyl)-4-phenylbenzene-1,3-diol
CID 22620601
2,3-dimethyl-4-phenylphenol
CID 57091246
2-tert-butyl-1,3-dimethyl-4-phenylbenzene
CID 164927310
2,5-ditert-butyl-4-phenylphenol
CID 14592702
benzenethiol;2,3,4,5,6-pentatert-butylbenzenethiol
CID 160733598
azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene
CID 164927276
1,2-ditert-butyl-3-iodo-4-phenylbenzene
CID 122537988
2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
CID 142631283
2-tert-butyl-1-chloro-3-phenylbenzene
CID 54287160
2,3-difluoro-4-phenylphenol
CID 46314770
2-tert-butyl-4-(6-phenylpyren-1-yl)phenol
CID 141380133

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-3-sulfanylphenol?
The IUPAC name of 2-tert-butyl-4-phenyl-3-sulfanylphenol (CID 18620250) is 2-tert-butyl-4-phenyl-3-sulfanylphenol.
What is the SMILES notation for 2-tert-butyl-4-phenyl-3-sulfanylphenol?
The canonical SMILES for 2-tert-butyl-4-phenyl-3-sulfanylphenol is CC(C)(C)c1c(O)ccc(-c2ccccc2)c1S.
What is the InChIKey of 2-tert-butyl-4-phenyl-3-sulfanylphenol?
The InChIKey is YYHOUDZUHHCDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-16(2,3)14-13(17)10-9-12(15(14)18)11-7-5-4-6-8-11/h4-10,17-18H,1-3H3.
What are the key properties of 2-tert-butyl-4-phenyl-3-sulfanylphenol?
2-tert-butyl-4-phenyl-3-sulfanylphenol has a molecular weight of 258.39 g/mol, XLogP of 4.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-3-sulfanylphenol is sourced from PubChem (CID 18620250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).