butan-2-ylsulfanylmethanethioic S-acid

C5H10OS2 — CID 19991897

IUPACbutan-2-ylsulfanylmethanethioic S-acid
SMILESCCC(C)SC(=O)S
InChIInChI=1S/C5H10OS2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyVLNHULDSDNVJRG-UHFFFAOYSA-N
MW150.27 g/mol
LogP2.57
Rot. Bonds2

About butan-2-ylsulfanylmethanethioic S-acid

butan-2-ylsulfanylmethanethioic S-acid (PubChem CID 19991897) has the molecular formula C5H10OS2 and a molecular weight of 150.27 g/mol. Its IUPAC name is butan-2-ylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Namebutan-2-ylsulfanylmethanethioic S-acid
PubChem CID19991897
Molecular FormulaC5H10OS2
Molecular Weight150.27 g/mol
Exact Mass150.02
IUPAC Namebutan-2-ylsulfanylmethanethioic S-acid
SMILESCCC(C)SC(=O)S
InChIInChI=1S/C5H10OS2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyVLNHULDSDNVJRG-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfanylmethanethioic S-acid?
The IUPAC name of butan-2-ylsulfanylmethanethioic S-acid (CID 19991897) is butan-2-ylsulfanylmethanethioic S-acid.
What is the SMILES notation for butan-2-ylsulfanylmethanethioic S-acid?
The canonical SMILES for butan-2-ylsulfanylmethanethioic S-acid is CCC(C)SC(=O)S.
What is the InChIKey of butan-2-ylsulfanylmethanethioic S-acid?
The InChIKey is VLNHULDSDNVJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3,(H,6,7).
What are the key properties of butan-2-ylsulfanylmethanethioic S-acid?
butan-2-ylsulfanylmethanethioic S-acid has a molecular weight of 150.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanylmethanethioic S-acid is sourced from PubChem (CID 19991897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).