2-(furan-2-ylmethyl)thiolane-2-carbaldehyde

C10H12O2S — CID 131026682

IUPAC2-(furan-2-ylmethyl)thiolane-2-carbaldehyde
SMILESO=CC1(Cc2ccco2)CCCS1
InChIInChI=1S/C10H12O2S/c11-8-10(4-2-6-13-10)7-9-3-1-5-12-9/h1,3,5,8H,2,4,6-7H2
InChIKeyNCWCJJSOJJBPTB-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.29
Rot. Bonds3

About 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde

2-(furan-2-ylmethyl)thiolane-2-carbaldehyde (PubChem CID 131026682) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)thiolane-2-carbaldehyde
PubChem CID131026682
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(furan-2-ylmethyl)thiolane-2-carbaldehyde
SMILESO=CC1(Cc2ccco2)CCCS1
InChIInChI=1S/C10H12O2S/c11-8-10(4-2-6-13-10)7-9-3-1-5-12-9/h1,3,5,8H,2,4,6-7H2
InChIKeyNCWCJJSOJJBPTB-UHFFFAOYSA-N
XLogP2.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde?
The IUPAC name of 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde (CID 131026682) is 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde.
What is the SMILES notation for 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde?
The canonical SMILES for 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde is O=CC1(Cc2ccco2)CCCS1.
What is the InChIKey of 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde?
The InChIKey is NCWCJJSOJJBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c11-8-10(4-2-6-13-10)7-9-3-1-5-12-9/h1,3,5,8H,2,4,6-7H2.
What are the key properties of 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde?
2-(furan-2-ylmethyl)thiolane-2-carbaldehyde has a molecular weight of 196.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)thiolane-2-carbaldehyde is sourced from PubChem (CID 131026682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).