2-(thian-4-yl)propanal

C8H14OS — CID 83905312

IUPAC2-(thian-4-yl)propanal
SMILESCC(C=O)C1CCSCC1
InChIInChI=1S/C8H14OS/c1-7(6-9)8-2-4-10-5-3-8/h6-8H,2-5H2,1H3
InChIKeyJXMQILVDLKWWOC-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.96
Rot. Bonds2

About 2-(thian-4-yl)propanal

2-(thian-4-yl)propanal (PubChem CID 83905312) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-(thian-4-yl)propanal.

Molecular Properties

Compound Name2-(thian-4-yl)propanal
PubChem CID83905312
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-(thian-4-yl)propanal
SMILESCC(C=O)C1CCSCC1
InChIInChI=1S/C8H14OS/c1-7(6-9)8-2-4-10-5-3-8/h6-8H,2-5H2,1H3
InChIKeyJXMQILVDLKWWOC-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyclopropylpropanal
CID 59475987
2-(thietan-3-yl)propanal
CID 83904839
2-(4-methoxycyclohexyl)propanal
CID 173023643
cyclopropane;2-cyclopropylpropanal;2-methyloxirane
CID 174820303
1-(thian-4-yl)ethanamine
CID 82417750
thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
CID 162007951
2-cyclooct-4-en-1-ylpropanal
CID 54287694
2-(3-hydroxy-4-methylcyclohexyl)propanal
CID 130035363
2-(4-methyl-3-oxocyclohexyl)propanal
CID 10964913
4-(1-ethenoxyethyl)thiane
CID 176604130
(2S)-2-[(1R)-cyclohex-3-en-1-yl]propanal
CID 129362209
3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde
CID 88986054

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)propanal?
The IUPAC name of 2-(thian-4-yl)propanal (CID 83905312) is 2-(thian-4-yl)propanal.
What is the SMILES notation for 2-(thian-4-yl)propanal?
The canonical SMILES for 2-(thian-4-yl)propanal is CC(C=O)C1CCSCC1.
What is the InChIKey of 2-(thian-4-yl)propanal?
The InChIKey is JXMQILVDLKWWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-7(6-9)8-2-4-10-5-3-8/h6-8H,2-5H2,1H3.
What are the key properties of 2-(thian-4-yl)propanal?
2-(thian-4-yl)propanal has a molecular weight of 158.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)propanal is sourced from PubChem (CID 83905312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).