2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde

C12H16O2S — CID 87968710

IUPAC2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde
SMILESO=CCc1ccc(SCCCCO)cc1
InChIInChI=1S/C12H16O2S/c13-8-1-2-10-15-12-5-3-11(4-6-12)7-9-14/h3-6,9,13H,1-2,7-8,10H2
InChIKeyDORUHNDQXMKEBS-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.29
Rot. Bonds7

About 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde

2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde (PubChem CID 87968710) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde
PubChem CID87968710
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde
SMILESO=CCc1ccc(SCCCCO)cc1
InChIInChI=1S/C12H16O2S/c13-8-1-2-10-15-12-5-3-11(4-6-12)7-9-14/h3-6,9,13H,1-2,7-8,10H2
InChIKeyDORUHNDQXMKEBS-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.29
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

3-[4-(4-hydroxybutylsulfanyl)phenyl]prop-1-en-1-one
CID 91516866
5-(4-fluorophenyl)sulfanylpentan-1-ol
CID 62228825
2-(4-hydroxysulfanylphenyl)acetaldehyde
CID 145196892
6-[4-(1-hydroxyethyl)phenyl]sulfanylhexan-1-ol
CID 107707278
3-(4-aminophenyl)sulfanylpropan-1-ol
CID 43299111
3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde
CID 153360262
3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66128342
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine
CID 143392646
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde?
The IUPAC name of 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde (CID 87968710) is 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde is O=CCc1ccc(SCCCCO)cc1.
What is the InChIKey of 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde?
The InChIKey is DORUHNDQXMKEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c13-8-1-2-10-15-12-5-3-11(4-6-12)7-9-14/h3-6,9,13H,1-2,7-8,10H2.
What are the key properties of 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde?
2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde has a molecular weight of 224.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxybutylsulfanyl)phenyl]acetaldehyde is sourced from PubChem (CID 87968710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).