2-ethylsulfanylcarbonylsulfanylpentanoic acid

C8H14O3S2 — CID 175830913

IUPAC2-ethylsulfanylcarbonylsulfanylpentanoic acid
SMILESCCCC(SC(=O)SCC)C(=O)O
InChIInChI=1S/C8H14O3S2/c1-3-5-6(7(9)10)13-8(11)12-4-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyTZJJXECDDOADNK-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds5

About 2-ethylsulfanylcarbonylsulfanylpentanoic acid

2-ethylsulfanylcarbonylsulfanylpentanoic acid (PubChem CID 175830913) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-ethylsulfanylcarbonylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-ethylsulfanylcarbonylsulfanylpentanoic acid
PubChem CID175830913
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name2-ethylsulfanylcarbonylsulfanylpentanoic acid
SMILESCCCC(SC(=O)SCC)C(=O)O
InChIInChI=1S/C8H14O3S2/c1-3-5-6(7(9)10)13-8(11)12-4-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyTZJJXECDDOADNK-UHFFFAOYSA-N
XLogP2.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
2-tridecanoylsulfanylpentanoic acid
CID 175528257
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
S-ethyl 2-methylpentanethioate
CID 13181359
2-[2-(diethylamino)ethylsulfanyl]pentanoic acid
CID 83038190
(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
CID 106443466
2-hydroxypentanoic acid;3-hydroxypentanoic acid
CID 158404048
4-amino-2-propylsulfanylbutanoic acid
CID 64695267
1-chlorobutyl ethylsulfanylformate
CID 86034908
2-pentan-2-ylpropanedioic acid
CID 11469359
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcarbonylsulfanylpentanoic acid?
The IUPAC name of 2-ethylsulfanylcarbonylsulfanylpentanoic acid (CID 175830913) is 2-ethylsulfanylcarbonylsulfanylpentanoic acid.
What is the SMILES notation for 2-ethylsulfanylcarbonylsulfanylpentanoic acid?
The canonical SMILES for 2-ethylsulfanylcarbonylsulfanylpentanoic acid is CCCC(SC(=O)SCC)C(=O)O.
What is the InChIKey of 2-ethylsulfanylcarbonylsulfanylpentanoic acid?
The InChIKey is TZJJXECDDOADNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-3-5-6(7(9)10)13-8(11)12-4-2/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylsulfanylcarbonylsulfanylpentanoic acid?
2-ethylsulfanylcarbonylsulfanylpentanoic acid has a molecular weight of 222.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbonylsulfanylpentanoic acid is sourced from PubChem (CID 175830913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).