2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde

C9H16O2S2 — CID 87621993

IUPAC2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde
SMILESCSC1CCOC(CC=O)(SC)C1
InChIInChI=1S/C9H16O2S2/c1-12-8-3-6-11-9(7-8,13-2)4-5-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyXTRRSRDXAIQAON-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.18
Rot. Bonds4

About 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde

2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde (PubChem CID 87621993) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde
PubChem CID87621993
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde
SMILESCSC1CCOC(CC=O)(SC)C1
InChIInChI=1S/C9H16O2S2/c1-12-8-3-6-11-9(7-8,13-2)4-5-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyXTRRSRDXAIQAON-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
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 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde (CID 87621993) is 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde is CSC1CCOC(CC=O)(SC)C1.
What is the InChIKey of 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde?
The InChIKey is XTRRSRDXAIQAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-12-8-3-6-11-9(7-8,13-2)4-5-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde?
2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde has a molecular weight of 220.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(methylsulfanyl)oxan-2-yl]acetaldehyde is sourced from PubChem (CID 87621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).