3-(2-methyl-1,3-dithian-2-yl)propanoic acid

C8H14O2S2 — CID 15751233

IUPAC3-(2-methyl-1,3-dithian-2-yl)propanoic acid
SMILESCC1(CCC(=O)O)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-8(4-3-7(9)10)11-5-2-6-12-8/h2-6H2,1H3,(H,9,10)
InChIKeyDXXBROLILTWQAE-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.44
Rot. Bonds3

About 3-(2-methyl-1,3-dithian-2-yl)propanoic acid

3-(2-methyl-1,3-dithian-2-yl)propanoic acid (PubChem CID 15751233) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dithian-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-dithian-2-yl)propanoic acid
PubChem CID15751233
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name3-(2-methyl-1,3-dithian-2-yl)propanoic acid
SMILESCC1(CCC(=O)O)SCCCS1
InChIInChI=1S/C8H14O2S2/c1-8(4-3-7(9)10)11-5-2-6-12-8/h2-6H2,1H3,(H,9,10)
InChIKeyDXXBROLILTWQAE-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-methyl-1,3-dithian-2-yl)propanal
CID 101026062
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
3-(2-methyl-1,3-dithian-2-yl)propan-1-amine
CID 12794253
2-(2-methyl-1,3-dithian-2-yl)acetohydrazide
CID 134121241
4-[(2-methylthiolan-2-yl)methylamino]butanoic acid
CID 80721729
2-[(2S)-2-methylthiolan-2-yl]acetic acid
CID 129363672
dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
CID 71343566
3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81453018
3-(1-hydroxycyclobutyl)propanoic acid
CID 66323196
3-(2-phenyl-1,3-dithiolan-2-yl)propanoic acid
CID 54309792

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propanoic acid (CID 15751233) is 3-(2-methyl-1,3-dithian-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1,3-dithian-2-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1,3-dithian-2-yl)propanoic acid is CC1(CCC(=O)O)SCCCS1.
What is the InChIKey of 3-(2-methyl-1,3-dithian-2-yl)propanoic acid?
The InChIKey is DXXBROLILTWQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-8(4-3-7(9)10)11-5-2-6-12-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 3-(2-methyl-1,3-dithian-2-yl)propanoic acid?
3-(2-methyl-1,3-dithian-2-yl)propanoic acid has a molecular weight of 206.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 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)propanoic acid is sourced from PubChem (CID 15751233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).