3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal

C17H26O2S — CID 14011816

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
SMILESCC(C)(C)c1cc(SCCC=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O2S/c1-16(2,3)13-10-12(20-9-7-8-18)11-14(15(13)19)17(4,5)6/h8,10-11,19H,7,9H2,1-6H3
InChIKeyMYCXXBJBUSNGBV-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.67
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal

3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal (PubChem CID 14011816) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
PubChem CID14011816
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
SMILESCC(C)(C)c1cc(SCCC=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26O2S/c1-16(2,3)13-10-12(20-9-7-8-18)11-14(15(13)19)17(4,5)6/h8,10-11,19H,7,9H2,1-6H3
InChIKeyMYCXXBJBUSNGBV-UHFFFAOYSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
CID 88599231
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
3-(4-hydroxyphenyl)sulfanylpropanal
CID 20780827
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
CID 14011801
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
CID 101108698
CID 101108698

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal (CID 14011816) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal is CC(C)(C)c1cc(SCCC=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal?
The InChIKey is MYCXXBJBUSNGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-16(2,3)13-10-12(20-9-7-8-18)11-14(15(13)19)17(4,5)6/h8,10-11,19H,7,9H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal?
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal has a molecular weight of 294.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal is sourced from PubChem (CID 14011816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).