4-(3-hydroxythiolan-3-yl)benzaldehyde

C11H12O2S — CID 105462086

IUPAC4-(3-hydroxythiolan-3-yl)benzaldehyde
SMILESO=Cc1ccc(C2(O)CCSC2)cc1
InChIInChI=1S/C11H12O2S/c12-7-9-1-3-10(4-2-9)11(13)5-6-14-8-11/h1-4,7,13H,5-6,8H2
InChIKeyRHQOORFCZLSIME-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.82
Rot. Bonds2

About 4-(3-hydroxythiolan-3-yl)benzaldehyde

4-(3-hydroxythiolan-3-yl)benzaldehyde (PubChem CID 105462086) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(3-hydroxythiolan-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3-hydroxythiolan-3-yl)benzaldehyde
PubChem CID105462086
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name4-(3-hydroxythiolan-3-yl)benzaldehyde
SMILESO=Cc1ccc(C2(O)CCSC2)cc1
InChIInChI=1S/C11H12O2S/c12-7-9-1-3-10(4-2-9)11(13)5-6-14-8-11/h1-4,7,13H,5-6,8H2
InChIKeyRHQOORFCZLSIME-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.82
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

4-(1-hydroxycyclobutyl)benzaldehyde
CID 156800908
(3R)-3-(4-bromophenyl)thiolan-3-ol
CID 125041399
(3R)-3-phenylthian-3-ol
CID 124510207
4-[1-(fluoromethyl)cyclopentyl]benzaldehyde
CID 84722310
4-[1-(dimethylamino)cyclopropyl]benzaldehyde
CID 115017883
3-(3-fluorothiolan-3-yl)benzaldehyde
CID 84723187
3-(3-methylphenyl)thian-3-ol
CID 83688253
3-(4-methoxy-2-methylphenyl)thiolan-3-ol
CID 79950374
4-[(Z)-2-chloroethenyl]benzaldehyde
CID 177460651
4-(2,7-dibromo-9-hydroxyfluoren-9-yl)benzaldehyde
CID 59245492
4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride
CID 171197417
3-(2-methylpyrazol-3-yl)thiolan-3-ol
CID 79950623

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxythiolan-3-yl)benzaldehyde?
The IUPAC name of 4-(3-hydroxythiolan-3-yl)benzaldehyde (CID 105462086) is 4-(3-hydroxythiolan-3-yl)benzaldehyde.
What is the SMILES notation for 4-(3-hydroxythiolan-3-yl)benzaldehyde?
The canonical SMILES for 4-(3-hydroxythiolan-3-yl)benzaldehyde is O=Cc1ccc(C2(O)CCSC2)cc1.
What is the InChIKey of 4-(3-hydroxythiolan-3-yl)benzaldehyde?
The InChIKey is RHQOORFCZLSIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c12-7-9-1-3-10(4-2-9)11(13)5-6-14-8-11/h1-4,7,13H,5-6,8H2.
What are the key properties of 4-(3-hydroxythiolan-3-yl)benzaldehyde?
4-(3-hydroxythiolan-3-yl)benzaldehyde has a molecular weight of 208.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxythiolan-3-yl)benzaldehyde is sourced from PubChem (CID 105462086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).