2-(1-hydroxy-2-sulfanylethyl)nonanal

C11H22O2S — CID 54213941

IUPAC2-(1-hydroxy-2-sulfanylethyl)nonanal
SMILESCCCCCCCC(C=O)C(O)CS
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-6-7-10(8-12)11(13)9-14/h8,10-11,13-14H,2-7,9H2,1H3
InChIKeyRVFWDMOOGWUBJF-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.45
Rot. Bonds9

About 2-(1-hydroxy-2-sulfanylethyl)nonanal

2-(1-hydroxy-2-sulfanylethyl)nonanal (PubChem CID 54213941) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 2-(1-hydroxy-2-sulfanylethyl)nonanal.

Molecular Properties

Compound Name2-(1-hydroxy-2-sulfanylethyl)nonanal
PubChem CID54213941
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name2-(1-hydroxy-2-sulfanylethyl)nonanal
SMILESCCCCCCCC(C=O)C(O)CS
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-6-7-10(8-12)11(13)9-14/h8,10-11,13-14H,2-7,9H2,1H3
InChIKeyRVFWDMOOGWUBJF-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-sulfanylethyl)nonanal?
The IUPAC name of 2-(1-hydroxy-2-sulfanylethyl)nonanal (CID 54213941) is 2-(1-hydroxy-2-sulfanylethyl)nonanal.
What is the SMILES notation for 2-(1-hydroxy-2-sulfanylethyl)nonanal?
The canonical SMILES for 2-(1-hydroxy-2-sulfanylethyl)nonanal is CCCCCCCC(C=O)C(O)CS.
What is the InChIKey of 2-(1-hydroxy-2-sulfanylethyl)nonanal?
The InChIKey is RVFWDMOOGWUBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-10(8-12)11(13)9-14/h8,10-11,13-14H,2-7,9H2,1H3.
What are the key properties of 2-(1-hydroxy-2-sulfanylethyl)nonanal?
2-(1-hydroxy-2-sulfanylethyl)nonanal has a molecular weight of 218.36 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-sulfanylethyl)nonanal is sourced from PubChem (CID 54213941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).