2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal

C11H15NOS — CID 90335665

IUPAC2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal
SMILESCCC(C=O)CSc1ccc(C)cn1
InChIInChI=1S/C11H15NOS/c1-3-10(7-13)8-14-11-5-4-9(2)6-12-11/h4-7,10H,3,8H2,1-2H3
InChIKeyTUGOMHNDPKNTOZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.71
Rot. Bonds5

About 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal

2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal (PubChem CID 90335665) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal.

Molecular Properties

Compound Name2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal
PubChem CID90335665
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal
SMILESCCC(C=O)CSc1ccc(C)cn1
InChIInChI=1S/C11H15NOS/c1-3-10(7-13)8-14-11-5-4-9(2)6-12-11/h4-7,10H,3,8H2,1-2H3
InChIKeyTUGOMHNDPKNTOZ-UHFFFAOYSA-N
XLogP2.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.71
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-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal?
The IUPAC name of 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal (CID 90335665) is 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal.
What is the SMILES notation for 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal?
The canonical SMILES for 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal is CCC(C=O)CSc1ccc(C)cn1.
What is the InChIKey of 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal?
The InChIKey is TUGOMHNDPKNTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-3-10(7-13)8-14-11-5-4-9(2)6-12-11/h4-7,10H,3,8H2,1-2H3.
What are the key properties of 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal?
2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal has a molecular weight of 209.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal is sourced from PubChem (CID 90335665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).