4-(dithiolan-3-yl)butanoic acid

C7H12O2S2 — CID 20608098

IUPAC4-(dithiolan-3-yl)butanoic acid
SMILESO=C(O)CCCC1CCSS1
InChIInChI=1S/C7H12O2S2/c8-7(9)3-1-2-6-4-5-10-11-6/h6H,1-5H2,(H,8,9)
InChIKeyBZRQFBXKSVNNDE-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.39
Rot. Bonds4

About 4-(dithiolan-3-yl)butanoic acid

4-(dithiolan-3-yl)butanoic acid (PubChem CID 20608098) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-(dithiolan-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(dithiolan-3-yl)butanoic acid
PubChem CID20608098
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name4-(dithiolan-3-yl)butanoic acid
SMILESO=C(O)CCCC1CCSS1
InChIInChI=1S/C7H12O2S2/c8-7(9)3-1-2-6-4-5-10-11-6/h6H,1-5H2,(H,8,9)
InChIKeyBZRQFBXKSVNNDE-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 175206792
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 160993405
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
5-(dithiolan-3-yl)-3-hydroxypentanoic acid
CID 88894724
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 23643140

Frequently Asked Questions

What is the IUPAC name of 4-(dithiolan-3-yl)butanoic acid?
The IUPAC name of 4-(dithiolan-3-yl)butanoic acid (CID 20608098) is 4-(dithiolan-3-yl)butanoic acid.
What is the SMILES notation for 4-(dithiolan-3-yl)butanoic acid?
The canonical SMILES for 4-(dithiolan-3-yl)butanoic acid is O=C(O)CCCC1CCSS1.
What is the InChIKey of 4-(dithiolan-3-yl)butanoic acid?
The InChIKey is BZRQFBXKSVNNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c8-7(9)3-1-2-6-4-5-10-11-6/h6H,1-5H2,(H,8,9).
What are the key properties of 4-(dithiolan-3-yl)butanoic acid?
4-(dithiolan-3-yl)butanoic acid has a molecular weight of 192.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dithiolan-3-yl)butanoic acid is sourced from PubChem (CID 20608098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).