(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde

C10H18O2S2 — CID 10977393

IUPAC(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde
SMILESCCSC1(SCC)CCCO[C@@H]1C=O
InChIInChI=1S/C10H18O2S2/c1-3-13-10(14-4-2)6-5-7-12-9(10)8-11/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyVTDFZLHXHBUJDR-SECBINFHSA-N
MW234.39 g/mol
LogP2.57
Rot. Bonds5

About (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde

(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde (PubChem CID 10977393) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde
PubChem CID10977393
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde
SMILESCCSC1(SCC)CCCO[C@@H]1C=O
InChIInChI=1S/C10H18O2S2/c1-3-13-10(14-4-2)6-5-7-12-9(10)8-11/h8-9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyVTDFZLHXHBUJDR-SECBINFHSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde?
The IUPAC name of (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde (CID 10977393) is (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde.
What is the SMILES notation for (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde?
The canonical SMILES for (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde is CCSC1(SCC)CCCO[C@@H]1C=O.
What is the InChIKey of (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde?
The InChIKey is VTDFZLHXHBUJDR-SECBINFHSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-13-10(14-4-2)6-5-7-12-9(10)8-11/h8-9H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde?
(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde has a molecular weight of 234.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde is sourced from PubChem (CID 10977393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).