3-(2-methyl-1,3-dithian-2-yl)propanal

C8H14OS2 — CID 101026062

IUPAC3-(2-methyl-1,3-dithian-2-yl)propanal
SMILESCC1(CCC=O)SCCCS1
InChIInChI=1S/C8H14OS2/c1-8(4-2-5-9)10-6-3-7-11-8/h5H,2-4,6-7H2,1H3
InChIKeyWKCVOXPUFXWQIY-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.55
Rot. Bonds3

About 3-(2-methyl-1,3-dithian-2-yl)propanal

3-(2-methyl-1,3-dithian-2-yl)propanal (PubChem CID 101026062) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dithian-2-yl)propanal.

Molecular Properties

Compound Name3-(2-methyl-1,3-dithian-2-yl)propanal
PubChem CID101026062
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Name3-(2-methyl-1,3-dithian-2-yl)propanal
SMILESCC1(CCC=O)SCCCS1
InChIInChI=1S/C8H14OS2/c1-8(4-2-5-9)10-6-3-7-11-8/h5H,2-4,6-7H2,1H3
InChIKeyWKCVOXPUFXWQIY-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,3-dithian-2-yl)propanoic acid
CID 15751233
3-(2-methyl-1,3-dithian-2-yl)propan-1-amine
CID 12794253
3-(1-methylcyclopropyl)propanal
CID 22421116
4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde
CID 101433894
2-(2-methyl-1,3-dithian-2-yl)acetohydrazide
CID 134121241
(2R)-2-methylthiolane-2-carbaldehyde
CID 124596939
4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid
CID 10703504
1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one
CID 10330566
3-(1,4-dimethylcyclohexyl)propanal
CID 167495572
(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine
CID 135041200
dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
CID 71343566
3-(2-propyl-1,3-diazinan-2-yl)propanal
CID 166921525

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propanal?
The IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propanal (CID 101026062) is 3-(2-methyl-1,3-dithian-2-yl)propanal.
What is the SMILES notation for 3-(2-methyl-1,3-dithian-2-yl)propanal?
The canonical SMILES for 3-(2-methyl-1,3-dithian-2-yl)propanal is CC1(CCC=O)SCCCS1.
What is the InChIKey of 3-(2-methyl-1,3-dithian-2-yl)propanal?
The InChIKey is WKCVOXPUFXWQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-8(4-2-5-9)10-6-3-7-11-8/h5H,2-4,6-7H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dithian-2-yl)propanal?
3-(2-methyl-1,3-dithian-2-yl)propanal has a molecular weight of 190.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dithian-2-yl)propanal is sourced from PubChem (CID 101026062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).