1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde

C10H13NOS — CID 5161931

IUPAC1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde
SMILESCCC(C)n1cccc(C=O)c1=S
InChIInChI=1S/C10H13NOS/c1-3-8(2)11-6-4-5-9(7-12)10(11)13/h4-8H,3H2,1-2H3
InChIKeyCUGRTMPRQOQUAR-UHFFFAOYSA-N
MW195.29 g/mol
LogP3.00
Rot. Bonds3

About 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde

1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde (PubChem CID 5161931) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde
PubChem CID5161931
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde
SMILESCCC(C)n1cccc(C=O)c1=S
InChIInChI=1S/C10H13NOS/c1-3-8(2)11-6-4-5-9(7-12)10(11)13/h4-8H,3H2,1-2H3
InChIKeyCUGRTMPRQOQUAR-UHFFFAOYSA-N
XLogP3.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde?
The IUPAC name of 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde (CID 5161931) is 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde is CCC(C)n1cccc(C=O)c1=S.
What is the InChIKey of 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde?
The InChIKey is CUGRTMPRQOQUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-3-8(2)11-6-4-5-9(7-12)10(11)13/h4-8H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde?
1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde has a molecular weight of 195.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-sulfanylidenepyridine-3-carbaldehyde is sourced from PubChem (CID 5161931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).