(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal

C9H16OS2 — CID 102311898

IUPAC(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
SMILESCCC1([C@H](C)C=O)SCCCS1
InChIInChI=1S/C9H16OS2/c1-3-9(8(2)7-10)11-5-4-6-12-9/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyPPSYSDBNKZRRQF-MRVPVSSYSA-N
MW204.36 g/mol
LogP2.80
Rot. Bonds3

About (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal

(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal (PubChem CID 102311898) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal.

Molecular Properties

Compound Name(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
PubChem CID102311898
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
SMILESCCC1([C@H](C)C=O)SCCCS1
InChIInChI=1S/C9H16OS2/c1-3-9(8(2)7-10)11-5-4-6-12-9/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyPPSYSDBNKZRRQF-MRVPVSSYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.80
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

(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal
CID 102311900
(2R)-2-(2-ethyl-1,3-dioxolan-2-yl)propanal
CID 102311904
2,2-dimethyl-1,3-dithiane;2-methylpropane
CID 144926303
3-(2-methyl-1,3-dithian-2-yl)propanal
CID 101026062
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
(2R)-2-methylthiolane-2-carbaldehyde
CID 124596939
2,2-bis(2,2-diethoxyethyl)-1,3-dithiane
CID 14197977
(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
2-(3-methylbutan-2-yl)thiolane-2-carbaldehyde
CID 130712482
(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920855
2-(1-fluorocyclopropyl)propanal
CID 105427071

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal?
The IUPAC name of (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal (CID 102311898) is (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal.
What is the SMILES notation for (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal?
The canonical SMILES for (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal is CCC1([C@H](C)C=O)SCCCS1.
What is the InChIKey of (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal?
The InChIKey is PPSYSDBNKZRRQF-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-9(8(2)7-10)11-5-4-6-12-9/h7-8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal?
(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal has a molecular weight of 204.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal is sourced from PubChem (CID 102311898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).