(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal

C7H12OS2 — CID 102311900

IUPAC(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal
SMILESC[C@H](C=O)C1(C)SCCS1
InChIInChI=1S/C7H12OS2/c1-6(5-8)7(2)9-3-4-10-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyUJLIOURKHUHYSK-ZCFIWIBFSA-N
MW176.31 g/mol
LogP2.02
Rot. Bonds2

About (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal

(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal (PubChem CID 102311900) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal.

Molecular Properties

Compound Name(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal
PubChem CID102311900
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal
SMILESC[C@H](C=O)C1(C)SCCS1
InChIInChI=1S/C7H12OS2/c1-6(5-8)7(2)9-3-4-10-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyUJLIOURKHUHYSK-ZCFIWIBFSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.02
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 (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal?
The IUPAC name of (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal (CID 102311900) is (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal.
What is the SMILES notation for (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal?
The canonical SMILES for (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal is C[C@H](C=O)C1(C)SCCS1.
What is the InChIKey of (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal?
The InChIKey is UJLIOURKHUHYSK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6(5-8)7(2)9-3-4-10-7/h5-6H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal?
(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal has a molecular weight of 176.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methyl-1,3-dithiolan-2-yl)propanal is sourced from PubChem (CID 102311900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).