2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol

C22H32N2O2S2 — CID 159226971

IUPAC2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccc(SCC(C)(C)C=O)nc1.Cc1ccc(SCC(C)(C)CO)nc1
InChIInChI=1S/C11H17NOS.C11H15NOS/c2*1-9-4-5-10(12-6-9)14-8-11(2,3)7-13/h4-6,13H,7-8H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyKSKIFTDTSAQGJD-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.21
Rot. Bonds8

About 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol

2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol (PubChem CID 159226971) has the molecular formula C22H32N2O2S2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol
PubChem CID159226971
Molecular FormulaC22H32N2O2S2
Molecular Weight420.64 g/mol
Exact Mass420.19
IUPAC Name2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol
SMILESCc1ccc(SCC(C)(C)C=O)nc1.Cc1ccc(SCC(C)(C)CO)nc1
InChIInChI=1S/C11H17NOS.C11H15NOS/c2*1-9-4-5-10(12-6-9)14-8-11(2,3)7-13/h4-6,13H,7-8H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyKSKIFTDTSAQGJD-UHFFFAOYSA-N
XLogP5.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-methyl-2-pyridinyl)sulfanylmethyl]butanal
CID 90335665
2-methyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal
CID 90335643
(E)-6-[(5-methyl-2-pyridinyl)sulfanyl]hex-3-en-2-one
CID 90335629
2-(2-chloroprop-2-enylsulfanyl)-5-methylpyridine
CID 131154641
1-[(5-amino-2-pyridinyl)sulfanyl]-2-methylpropan-2-ol
CID 60884000
2-butylsulfanyl-5-methylpyridine
CID 135224790
3-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)propan-1-ol
CID 64820200
[3-[(5-methyl-2-pyridinyl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975959
3-[(5-amino-2-pyridinyl)sulfanyl]-2,2-dimethylpropanehydrazide
CID 79630811
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
6-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpyridine-3-carboxylic acid
CID 79629157
methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
CID 79629346

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol (CID 159226971) is 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol is Cc1ccc(SCC(C)(C)C=O)nc1.Cc1ccc(SCC(C)(C)CO)nc1.
What is the InChIKey of 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol?
The InChIKey is KSKIFTDTSAQGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS.C11H15NOS/c2*1-9-4-5-10(12-6-9)14-8-11(2,3)7-13/h4-6,13H,7-8H2,1-3H3;4-7H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol?
2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol has a molecular weight of 420.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propanal;2,2-dimethyl-3-[(5-methyl-2-pyridinyl)sulfanyl]propan-1-ol is sourced from PubChem (CID 159226971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).