2-methyltetradecanethioic S-acid

C15H30OS — CID 21499173

IUPAC2-methyltetradecanethioic S-acid
SMILESCCCCCCCCCCCCC(C)C(=O)S
InChIInChI=1S/C15H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyDXPLUGSEYNNZQT-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.39
Rot. Bonds12

About 2-methyltetradecanethioic S-acid

2-methyltetradecanethioic S-acid (PubChem CID 21499173) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-methyltetradecanethioic S-acid.

Molecular Properties

Compound Name2-methyltetradecanethioic S-acid
PubChem CID21499173
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name2-methyltetradecanethioic S-acid
SMILESCCCCCCCCCCCCC(C)C(=O)S
InChIInChI=1S/C15H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyDXPLUGSEYNNZQT-UHFFFAOYSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.39
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-methyltetradecanethioic S-acid?
The IUPAC name of 2-methyltetradecanethioic S-acid (CID 21499173) is 2-methyltetradecanethioic S-acid.
What is the SMILES notation for 2-methyltetradecanethioic S-acid?
The canonical SMILES for 2-methyltetradecanethioic S-acid is CCCCCCCCCCCCC(C)C(=O)S.
What is the InChIKey of 2-methyltetradecanethioic S-acid?
The InChIKey is DXPLUGSEYNNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of 2-methyltetradecanethioic S-acid?
2-methyltetradecanethioic S-acid has a molecular weight of 258.47 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltetradecanethioic S-acid is sourced from PubChem (CID 21499173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).