3-(3-hydroxy-4-methylsulfanylphenyl)butanal

C11H14O2S — CID 117300684

IUPAC3-(3-hydroxy-4-methylsulfanylphenyl)butanal
SMILESCSc1ccc(C(C)CC=O)cc1O
InChIInChI=1S/C11H14O2S/c1-8(5-6-12)9-3-4-11(14-2)10(13)7-9/h3-4,6-8,13H,5H2,1-2H3
InChIKeyKUQRVXVHBJKCRS-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.81
Rot. Bonds4

About 3-(3-hydroxy-4-methylsulfanylphenyl)butanal

3-(3-hydroxy-4-methylsulfanylphenyl)butanal (PubChem CID 117300684) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylsulfanylphenyl)butanal.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylsulfanylphenyl)butanal
PubChem CID117300684
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-(3-hydroxy-4-methylsulfanylphenyl)butanal
SMILESCSc1ccc(C(C)CC=O)cc1O
InChIInChI=1S/C11H14O2S/c1-8(5-6-12)9-3-4-11(14-2)10(13)7-9/h3-4,6-8,13H,5H2,1-2H3
InChIKeyKUQRVXVHBJKCRS-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methylsulfonylphenyl)butanal
CID 117357863
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
3-(3-amino-4-bromophenyl)butanal
CID 117107539
3-(4-aminophenyl)butanal
CID 143206837
3-(4-iodophenyl)butanal
CID 101197273
3-chloro-3-(3,4-dihydroxyphenyl)propanal
CID 88598261
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
(3R)-3-phenylbutanal
CID 10877278
3-(1,2,3-benzothiadiazol-5-yl)butanal
CID 117294869

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylsulfanylphenyl)butanal?
The IUPAC name of 3-(3-hydroxy-4-methylsulfanylphenyl)butanal (CID 117300684) is 3-(3-hydroxy-4-methylsulfanylphenyl)butanal.
What is the SMILES notation for 3-(3-hydroxy-4-methylsulfanylphenyl)butanal?
The canonical SMILES for 3-(3-hydroxy-4-methylsulfanylphenyl)butanal is CSc1ccc(C(C)CC=O)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methylsulfanylphenyl)butanal?
The InChIKey is KUQRVXVHBJKCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(5-6-12)9-3-4-11(14-2)10(13)7-9/h3-4,6-8,13H,5H2,1-2H3.
What are the key properties of 3-(3-hydroxy-4-methylsulfanylphenyl)butanal?
3-(3-hydroxy-4-methylsulfanylphenyl)butanal has a molecular weight of 210.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylsulfanylphenyl)butanal is sourced from PubChem (CID 117300684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).