2-ethylhexanethioic S-acid

C8H16OS — CID 14740452

IUPAC2-ethylhexanethioic S-acid
SMILESCCCCC(CC)C(=O)S
InChIInChI=1S/C8H16OS/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyBUOQFXCDULYEDJ-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.66
Rot. Bonds5

About 2-ethylhexanethioic S-acid

2-ethylhexanethioic S-acid (PubChem CID 14740452) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2-ethylhexanethioic S-acid.

Molecular Properties

Compound Name2-ethylhexanethioic S-acid
PubChem CID14740452
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2-ethylhexanethioic S-acid
SMILESCCCCC(CC)C(=O)S
InChIInChI=1S/C8H16OS/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyBUOQFXCDULYEDJ-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-ethylhexanethioic S-acid?
The IUPAC name of 2-ethylhexanethioic S-acid (CID 14740452) is 2-ethylhexanethioic S-acid.
What is the SMILES notation for 2-ethylhexanethioic S-acid?
The canonical SMILES for 2-ethylhexanethioic S-acid is CCCCC(CC)C(=O)S.
What is the InChIKey of 2-ethylhexanethioic S-acid?
The InChIKey is BUOQFXCDULYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylhexanethioic S-acid?
2-ethylhexanethioic S-acid has a molecular weight of 160.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanethioic S-acid is sourced from PubChem (CID 14740452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).