(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal

C12H16O2S — CID 173126048

IUPAC(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal
SMILESCc1ccc(SCC[C@H](O)CC=O)cc1
InChIInChI=1S/C12H16O2S/c1-10-2-4-12(5-3-10)15-9-7-11(14)6-8-13/h2-5,8,11,14H,6-7,9H2,1H3/t11-/m1/s1
InChIKeyBXMZXQIAENSHPE-LLVKDONJSA-N
MW224.33 g/mol
LogP2.43
Rot. Bonds6

About (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal

(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal (PubChem CID 173126048) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal
PubChem CID173126048
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal
SMILESCc1ccc(SCC[C@H](O)CC=O)cc1
InChIInChI=1S/C12H16O2S/c1-10-2-4-12(5-3-10)15-9-7-11(14)6-8-13/h2-5,8,11,14H,6-7,9H2,1H3/t11-/m1/s1
InChIKeyBXMZXQIAENSHPE-LLVKDONJSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal?
The IUPAC name of (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal (CID 173126048) is (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal.
What is the SMILES notation for (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal?
The canonical SMILES for (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal is Cc1ccc(SCC[C@H](O)CC=O)cc1.
What is the InChIKey of (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal?
The InChIKey is BXMZXQIAENSHPE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10-2-4-12(5-3-10)15-9-7-11(14)6-8-13/h2-5,8,11,14H,6-7,9H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal?
(3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal has a molecular weight of 224.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-(4-methylphenyl)sulfanylpentanal is sourced from PubChem (CID 173126048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).