3-(2-methylfuran-3-yl)sulfanylbutanal

C9H12O2S — CID 71587866

IUPAC3-(2-methylfuran-3-yl)sulfanylbutanal
SMILESCc1occc1SC(C)CC=O
InChIInChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3
InChIKeyKOVPWECWUZGDHY-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.66
Rot. Bonds4

About 3-(2-methylfuran-3-yl)sulfanylbutanal

3-(2-methylfuran-3-yl)sulfanylbutanal (PubChem CID 71587866) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanylbutanal.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanylbutanal
PubChem CID71587866
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3-(2-methylfuran-3-yl)sulfanylbutanal
SMILESCc1occc1SC(C)CC=O
InChIInChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3
InChIKeyKOVPWECWUZGDHY-UHFFFAOYSA-N
XLogP2.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.66
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 3-(2-methylfuran-3-yl)sulfanylbutanal?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanylbutanal (CID 71587866) is 3-(2-methylfuran-3-yl)sulfanylbutanal.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanylbutanal?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanylbutanal is Cc1occc1SC(C)CC=O.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanylbutanal?
The InChIKey is KOVPWECWUZGDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7(3-5-10)12-9-4-6-11-8(9)2/h4-7H,3H2,1-2H3.
What are the key properties of 3-(2-methylfuran-3-yl)sulfanylbutanal?
3-(2-methylfuran-3-yl)sulfanylbutanal has a molecular weight of 184.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanylbutanal is sourced from PubChem (CID 71587866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).