2-methylhexadecanethioic S-acid

C17H34OS — CID 22344847

IUPAC2-methylhexadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(C)C(=O)S
InChIInChI=1S/C17H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKeyIGLOFNYTFIPUBB-UHFFFAOYSA-N
MW286.52 g/mol
LogP6.17
Rot. Bonds14

About 2-methylhexadecanethioic S-acid

2-methylhexadecanethioic S-acid (PubChem CID 22344847) has the molecular formula C17H34OS and a molecular weight of 286.52 g/mol. Its IUPAC name is 2-methylhexadecanethioic S-acid.

Molecular Properties

Compound Name2-methylhexadecanethioic S-acid
PubChem CID22344847
Molecular FormulaC17H34OS
Molecular Weight286.52 g/mol
Exact Mass286.23
IUPAC Name2-methylhexadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(C)C(=O)S
InChIInChI=1S/C17H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKeyIGLOFNYTFIPUBB-UHFFFAOYSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 56.17
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-methylhexadecanethioic S-acid?
The IUPAC name of 2-methylhexadecanethioic S-acid (CID 22344847) is 2-methylhexadecanethioic S-acid.
What is the SMILES notation for 2-methylhexadecanethioic S-acid?
The canonical SMILES for 2-methylhexadecanethioic S-acid is CCCCCCCCCCCCCCC(C)C(=O)S.
What is the InChIKey of 2-methylhexadecanethioic S-acid?
The InChIKey is IGLOFNYTFIPUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19).
What are the key properties of 2-methylhexadecanethioic S-acid?
2-methylhexadecanethioic S-acid has a molecular weight of 286.52 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexadecanethioic S-acid is sourced from PubChem (CID 22344847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).