4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde

C11H14O3S — CID 79670275

IUPAC4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde
SMILESCc1cc(SCC(O)CO)ccc1C=O
InChIInChI=1S/C11H14O3S/c1-8-4-11(3-2-9(8)5-12)15-7-10(14)6-13/h2-5,10,13-14H,6-7H2,1H3
InChIKeyXBGWWPNDYSPDIA-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.25
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde

4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde (PubChem CID 79670275) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde
PubChem CID79670275
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde
SMILESCc1cc(SCC(O)CO)ccc1C=O
InChIInChI=1S/C11H14O3S/c1-8-4-11(3-2-9(8)5-12)15-7-10(14)6-13/h2-5,10,13-14H,6-7H2,1H3
InChIKeyXBGWWPNDYSPDIA-UHFFFAOYSA-N
XLogP1.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde (CID 79670275) is 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde is Cc1cc(SCC(O)CO)ccc1C=O.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde?
The InChIKey is XBGWWPNDYSPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8-4-11(3-2-9(8)5-12)15-7-10(14)6-13/h2-5,10,13-14H,6-7H2,1H3.
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde?
4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde has a molecular weight of 226.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-2-methylbenzaldehyde is sourced from PubChem (CID 79670275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).