2-hexyldecanethioic S-acid

C16H32OS — CID 18983933

IUPAC2-hexyldecanethioic S-acid
SMILESCCCCCCCCC(CCCCCC)C(=O)S
InChIInChI=1S/C16H32OS/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
InChIKeyPMSJKRUBCSVACD-UHFFFAOYSA-N
MW272.50 g/mol
LogP5.78
Rot. Bonds13

About 2-hexyldecanethioic S-acid

2-hexyldecanethioic S-acid (PubChem CID 18983933) has the molecular formula C16H32OS and a molecular weight of 272.50 g/mol. Its IUPAC name is 2-hexyldecanethioic S-acid.

Molecular Properties

Compound Name2-hexyldecanethioic S-acid
PubChem CID18983933
Molecular FormulaC16H32OS
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC Name2-hexyldecanethioic S-acid
SMILESCCCCCCCCC(CCCCCC)C(=O)S
InChIInChI=1S/C16H32OS/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
InChIKeyPMSJKRUBCSVACD-UHFFFAOYSA-N
XLogP5.78
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyldecanethioic S-acid?
The IUPAC name of 2-hexyldecanethioic S-acid (CID 18983933) is 2-hexyldecanethioic S-acid.
What is the SMILES notation for 2-hexyldecanethioic S-acid?
The canonical SMILES for 2-hexyldecanethioic S-acid is CCCCCCCCC(CCCCCC)C(=O)S.
What is the InChIKey of 2-hexyldecanethioic S-acid?
The InChIKey is PMSJKRUBCSVACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS/c1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18).
What are the key properties of 2-hexyldecanethioic S-acid?
2-hexyldecanethioic S-acid has a molecular weight of 272.50 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecanethioic S-acid is sourced from PubChem (CID 18983933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).