2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid

C9H16O3S3 — CID 171782264

IUPAC2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid
SMILESCCCCSC(=O)SSC(C)(C)C(=O)O
InChIInChI=1S/C9H16O3S3/c1-4-5-6-13-8(12)14-15-9(2,3)7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyGAMVVHMZMYZFSX-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.88
Rot. Bonds6

About 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid

2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid (PubChem CID 171782264) has the molecular formula C9H16O3S3 and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid
PubChem CID171782264
Molecular FormulaC9H16O3S3
Molecular Weight268.42 g/mol
Exact Mass268.03
IUPAC Name2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid
SMILESCCCCSC(=O)SSC(C)(C)C(=O)O
InChIInChI=1S/C9H16O3S3/c1-4-5-6-13-8(12)14-15-9(2,3)7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyGAMVVHMZMYZFSX-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butylsulfanyl(propylsulfanyl)methanone
CID 101135926
S-butyl 2,2-dimethylpropanethioate
CID 12634487
2-(2-carboxypropan-2-yldisulfanyl)-2-methylpropanoic acid
CID 5257135
2-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methylpropanoic acid
CID 114491469
undecylsulfanylformic acid
CID 140960974
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
CID 11602473
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
S-butyl nonanethioate
CID 10421399

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid (CID 171782264) is 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid is CCCCSC(=O)SSC(C)(C)C(=O)O.
What is the InChIKey of 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid?
The InChIKey is GAMVVHMZMYZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S3/c1-4-5-6-13-8(12)14-15-9(2,3)7(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid?
2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid has a molecular weight of 268.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylcarbonyldisulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 171782264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).