2-hydroxyhexadecanethioic S-acid

C16H32O2S — CID 57073976

IUPAC2-hydroxyhexadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(O)C(=O)S
InChIInChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKeyMYPLLNRETPELSL-UHFFFAOYSA-N
MW288.50 g/mol
LogP4.89
Rot. Bonds14

About 2-hydroxyhexadecanethioic S-acid

2-hydroxyhexadecanethioic S-acid (PubChem CID 57073976) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 2-hydroxyhexadecanethioic S-acid.

Molecular Properties

Compound Name2-hydroxyhexadecanethioic S-acid
PubChem CID57073976
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name2-hydroxyhexadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(O)C(=O)S
InChIInChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKeyMYPLLNRETPELSL-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(S)-3-hydroxytridecan-4-one
CID 24892809
2-Hydroxyhexadecanal
CID 18987871
3-Hydroxytridecan-4-one
CID 53262910
(3R)-3-hydroxytridecan-4-one
CID 44194477
(3S)-3-hydroxyundecan-4-one
CID 44194480
10-Hydroxy-16-hentriacontanone
CID 22561416
4-Hydroxytetradecan-5-one
CID 57396727
(2S)-2-hydroxydodecan-3-one
CID 57400164
(3S)-3-hydroxydodecan-4-one
CID 44194478
(3R)-3-hydroxydodecan-4-one
CID 44194479
(3R)-3-hydroxyundecan-4-one
CID 44194569
2-Hydroxydecan-3-one
CID 12524094

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexadecanethioic S-acid?
The IUPAC name of 2-hydroxyhexadecanethioic S-acid (CID 57073976) is 2-hydroxyhexadecanethioic S-acid.
What is the SMILES notation for 2-hydroxyhexadecanethioic S-acid?
The canonical SMILES for 2-hydroxyhexadecanethioic S-acid is CCCCCCCCCCCCCCC(O)C(=O)S.
What is the InChIKey of 2-hydroxyhexadecanethioic S-acid?
The InChIKey is MYPLLNRETPELSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19).
What are the key properties of 2-hydroxyhexadecanethioic S-acid?
2-hydroxyhexadecanethioic S-acid has a molecular weight of 288.50 g/mol, XLogP of 4.89, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexadecanethioic S-acid is sourced from PubChem (CID 57073976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).