3-(4-hydroxyphenyl)sulfanylpropanal

C9H10O2S — CID 20780827

IUPAC3-(4-hydroxyphenyl)sulfanylpropanal
SMILESO=CCCSc1ccc(O)cc1
InChIInChI=1S/C9H10O2S/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-6,11H,1,7H2
InChIKeyYATAPBNNWYJNJK-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.07
Rot. Bonds4

About 3-(4-hydroxyphenyl)sulfanylpropanal

3-(4-hydroxyphenyl)sulfanylpropanal (PubChem CID 20780827) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)sulfanylpropanal.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)sulfanylpropanal
PubChem CID20780827
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3-(4-hydroxyphenyl)sulfanylpropanal
SMILESO=CCCSc1ccc(O)cc1
InChIInChI=1S/C9H10O2S/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-6,11H,1,7H2
InChIKeyYATAPBNNWYJNJK-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.07
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

4-methylbenzenethiol;3-(4-methylphenyl)sulfanylpropanal
CID 157477931
4-[(4-hydroxyphenyl)sulfanylmethylsulfanyl]phenol
CID 14794071
3-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfanylpropanal
CID 58716572
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
4-(4-propylsulfanylphenyl)phenol
CID 70387608
4-[2-(dimethylamino)ethylsulfanyl]phenol
CID 15222062
3-(4-hydroxyphenyl)sulfanyl-N-methylpropanamide
CID 18983747
4-(3-methylsulfonylpropylsulfanyl)phenol
CID 63192332
4-(3-ethylsulfanylpropylsulfanyl)phenol
CID 115649843
4-[3-[hydroxy(methyl)amino]propylsulfanyl]phenol
CID 170958236
4-(3,3-difluorobutylsulfanyl)phenol
CID 84683808
3-(5-bromo-2-hydroxyphenyl)sulfanylpropanal
CID 19044121

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)sulfanylpropanal?
The IUPAC name of 3-(4-hydroxyphenyl)sulfanylpropanal (CID 20780827) is 3-(4-hydroxyphenyl)sulfanylpropanal.
What is the SMILES notation for 3-(4-hydroxyphenyl)sulfanylpropanal?
The canonical SMILES for 3-(4-hydroxyphenyl)sulfanylpropanal is O=CCCSc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)sulfanylpropanal?
The InChIKey is YATAPBNNWYJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-6,11H,1,7H2.
What are the key properties of 3-(4-hydroxyphenyl)sulfanylpropanal?
3-(4-hydroxyphenyl)sulfanylpropanal has a molecular weight of 182.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)sulfanylpropanal is sourced from PubChem (CID 20780827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).