5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one

C19H30O2S — CID 14989154

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O2S/c1-13(20)9-8-10-22-14-11-15(18(2,3)4)17(21)16(12-14)19(5,6)7/h11-12,21H,8-10H2,1-7H3
InChIKeyDDEAARJENPSOFU-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.45
Rot. Bonds5

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one

5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one (PubChem CID 14989154) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
PubChem CID14989154
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O2S/c1-13(20)9-8-10-22-14-11-15(18(2,3)4)17(21)16(12-14)19(5,6)7/h11-12,21H,8-10H2,1-7H3
InChIKeyDDEAARJENPSOFU-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.45
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

7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
CID 88599231
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
1-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanylpropan-2-one
CID 126709678
N-benzyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxypentanamide
CID 15035271
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
CID 14011801

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one (CID 14989154) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one is CC(=O)CCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one?
The InChIKey is DDEAARJENPSOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-13(20)9-8-10-22-14-11-15(18(2,3)4)17(21)16(12-14)19(5,6)7/h11-12,21H,8-10H2,1-7H3.
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one?
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one has a molecular weight of 322.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one is sourced from PubChem (CID 14989154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).