4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid

C8H14O2S2 — CID 10703504

IUPAC4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid
SMILESCC1(CCCC(=O)O)SCCS1
InChIInChI=1S/C8H14O2S2/c1-8(11-5-6-12-8)4-2-3-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyBBPGLYWSONBAFG-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.44
Rot. Bonds4

About 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid

4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid (PubChem CID 10703504) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid
PubChem CID10703504
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid
SMILESCC1(CCCC(=O)O)SCCS1
InChIInChI=1S/C8H14O2S2/c1-8(11-5-6-12-8)4-2-3-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKeyBBPGLYWSONBAFG-UHFFFAOYSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

3-(2-methyl-1,3-dithian-2-yl)propanoic acid
CID 15751233
1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one
CID 10330566
4-[(2-methylthiolan-2-yl)methylamino]butanoic acid
CID 80721729
ethanamine;hexanedioic acid
CID 173189130
5-[(1-methylcyclopentyl)methylamino]-5-oxopentanoic acid
CID 63822209
methanol;tridecanedioic acid
CID 175511493
chloromethane;pentanedioic acid
CID 159659659
hexanedioic acid;propan-2-one
CID 158520683
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
erbium;pentanedioic acid
CID 87931794
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
azane;bis(pentanedioic acid)
CID 138524332

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid?
The IUPAC name of 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid (CID 10703504) is 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid.
What is the SMILES notation for 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid?
The canonical SMILES for 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid is CC1(CCCC(=O)O)SCCS1.
What is the InChIKey of 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid?
The InChIKey is BBPGLYWSONBAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-8(11-5-6-12-8)4-2-3-7(9)10/h2-6H2,1H3,(H,9,10).
What are the key properties of 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid?
4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid has a molecular weight of 206.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid is sourced from PubChem (CID 10703504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).