butan-2-ylsulfanylmethanedithioic acid;propanoic acid

C8H16O2S3 — CID 175132848

IUPACbutan-2-ylsulfanylmethanedithioic acid;propanoic acid
SMILESCCC(=O)O.CCC(C)SC(=S)S
InChIInChI=1S/C5H10S3.C3H6O2/c1-3-4(2)8-5(6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,6,7);2H2,1H3,(H,4,5)
InChIKeyCSRJYIZAUWNTLS-UHFFFAOYSA-N
MW240.41 g/mol
LogP3.21
Rot. Bonds3

About butan-2-ylsulfanylmethanedithioic acid;propanoic acid

butan-2-ylsulfanylmethanedithioic acid;propanoic acid (PubChem CID 175132848) has the molecular formula C8H16O2S3 and a molecular weight of 240.41 g/mol. Its IUPAC name is butan-2-ylsulfanylmethanedithioic acid;propanoic acid.

Molecular Properties

Compound Namebutan-2-ylsulfanylmethanedithioic acid;propanoic acid
PubChem CID175132848
Molecular FormulaC8H16O2S3
Molecular Weight240.41 g/mol
Exact Mass240.03
IUPAC Namebutan-2-ylsulfanylmethanedithioic acid;propanoic acid
SMILESCCC(=O)O.CCC(C)SC(=S)S
InChIInChI=1S/C5H10S3.C3H6O2/c1-3-4(2)8-5(6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,6,7);2H2,1H3,(H,4,5)
InChIKeyCSRJYIZAUWNTLS-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-ylsulfanylmethanedithioic acid
CID 175983905
propanoic acid;hydrate
CID 57432895
propanoic acid;yttrium
CID 59015039
CID 87066971
CID 87066971
mercury(2+);propanoic acid
CID 23623813
nickel;propanoic acid
CID 54601332
alumane;propanoic acid
CID 173234599
propanoic acid;dihydrochloride
CID 87391840
propanoic acid;dihydrofluoride
CID 173419874
propanoic acid;zirconium
CID 88666887
indigane;propanoic acid
CID 173208103
copper;propanoic acid
CID 5150615

Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfanylmethanedithioic acid;propanoic acid?
The IUPAC name of butan-2-ylsulfanylmethanedithioic acid;propanoic acid (CID 175132848) is butan-2-ylsulfanylmethanedithioic acid;propanoic acid.
What is the SMILES notation for butan-2-ylsulfanylmethanedithioic acid;propanoic acid?
The canonical SMILES for butan-2-ylsulfanylmethanedithioic acid;propanoic acid is CCC(=O)O.CCC(C)SC(=S)S.
What is the InChIKey of butan-2-ylsulfanylmethanedithioic acid;propanoic acid?
The InChIKey is CSRJYIZAUWNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S3.C3H6O2/c1-3-4(2)8-5(6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,6,7);2H2,1H3,(H,4,5).
What are the key properties of butan-2-ylsulfanylmethanedithioic acid;propanoic acid?
butan-2-ylsulfanylmethanedithioic acid;propanoic acid has a molecular weight of 240.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanylmethanedithioic acid;propanoic acid is sourced from PubChem (CID 175132848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).