5-(dithiolan-3-yl)-2-ethylpentanoic acid

C10H18O2S2 — CID 174556296

IUPAC5-(dithiolan-3-yl)-2-ethylpentanoic acid
SMILESCCC(CCCC1CCSS1)C(=O)O
InChIInChI=1S/C10H18O2S2/c1-2-8(10(11)12)4-3-5-9-6-7-13-14-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyRPONBQPMAFQPGZ-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.42
Rot. Bonds6

About 5-(dithiolan-3-yl)-2-ethylpentanoic acid

5-(dithiolan-3-yl)-2-ethylpentanoic acid (PubChem CID 174556296) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-2-ethylpentanoic acid.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-2-ethylpentanoic acid
PubChem CID174556296
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name5-(dithiolan-3-yl)-2-ethylpentanoic acid
SMILESCCC(CCCC1CCSS1)C(=O)O
InChIInChI=1S/C10H18O2S2/c1-2-8(10(11)12)4-3-5-9-6-7-13-14-9/h8-9H,2-7H2,1H3,(H,11,12)
InChIKeyRPONBQPMAFQPGZ-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.42
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

2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid
CID 91195514
4-(dithiolan-3-yl)butanoic acid
CID 20608098
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
5-(dithiolan-3-yl)-3-hydroxypentanoic acid
CID 88894724
3-(7-methyl-5-methylidenenonyl)dithiolane
CID 174345929
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
2-ethylhexanoic acid;palladium(2+)
CID 18629949
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-2-ethylpentanoic acid?
The IUPAC name of 5-(dithiolan-3-yl)-2-ethylpentanoic acid (CID 174556296) is 5-(dithiolan-3-yl)-2-ethylpentanoic acid.
What is the SMILES notation for 5-(dithiolan-3-yl)-2-ethylpentanoic acid?
The canonical SMILES for 5-(dithiolan-3-yl)-2-ethylpentanoic acid is CCC(CCCC1CCSS1)C(=O)O.
What is the InChIKey of 5-(dithiolan-3-yl)-2-ethylpentanoic acid?
The InChIKey is RPONBQPMAFQPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-2-8(10(11)12)4-3-5-9-6-7-13-14-9/h8-9H,2-7H2,1H3,(H,11,12).
What are the key properties of 5-(dithiolan-3-yl)-2-ethylpentanoic acid?
5-(dithiolan-3-yl)-2-ethylpentanoic acid has a molecular weight of 234.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-2-ethylpentanoic acid is sourced from PubChem (CID 174556296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).