5-sulfanyl-4-(sulfanylmethyl)pentanoic acid

C6H12O2S2 — CID 57279279

IUPAC5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
SMILESO=C(O)CCC(CS)CS
InChIInChI=1S/C6H12O2S2/c7-6(8)2-1-5(3-9)4-10/h5,9-10H,1-4H2,(H,7,8)
InChIKeyMUFWLDROICGITB-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.33
Rot. Bonds5

About 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid

5-sulfanyl-4-(sulfanylmethyl)pentanoic acid (PubChem CID 57279279) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
PubChem CID57279279
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
SMILESO=C(O)CCC(CS)CS
InChIInChI=1S/C6H12O2S2/c7-6(8)2-1-5(3-9)4-10/h5,9-10H,1-4H2,(H,7,8)
InChIKeyMUFWLDROICGITB-UHFFFAOYSA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-sulfanylpentanoic acid
CID 22119508
6-bromo-4-(2-bromoethyl)hexanoic acid
CID 139990739
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]pentanedioic acid
CID 54314797
tris(2-carboxyethyl)-hydroxyphosphanium
CID 87704459
3-ethylhexanedioic acid
CID 18477236
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
(2S)-2-sulfanylpentanedioic acid
CID 87305291
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278
4-(bromomethyl)hexanoic acid
CID 88737518
3-(2-aminoethyl)hexanedioic acid
CID 141064631
4,7-bis(sulfanyl)heptanoic acid
CID 87537007
4,7,10-trihydroxytridecanedioic acid
CID 174508120

Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid?
The IUPAC name of 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid (CID 57279279) is 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid.
What is the SMILES notation for 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid?
The canonical SMILES for 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid is O=C(O)CCC(CS)CS.
What is the InChIKey of 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid?
The InChIKey is MUFWLDROICGITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S2/c7-6(8)2-1-5(3-9)4-10/h5,9-10H,1-4H2,(H,7,8).
What are the key properties of 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid?
5-sulfanyl-4-(sulfanylmethyl)pentanoic acid has a molecular weight of 180.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-4-(sulfanylmethyl)pentanoic acid is sourced from PubChem (CID 57279279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).