2,2-dioctylundecanethioic S-acid

C27H54OS — CID 87743498

IUPAC2,2-dioctylundecanethioic S-acid
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)C(=O)S
InChIInChI=1S/C27H54OS/c1-4-7-10-13-16-19-22-25-27(26(28)29,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-25H2,1-3H3,(H,28,29)
InChIKeyPWAPFBZDUZGURJ-UHFFFAOYSA-N
MW426.80 g/mol
LogP10.07
Rot. Bonds23

About 2,2-dioctylundecanethioic S-acid

2,2-dioctylundecanethioic S-acid (PubChem CID 87743498) has the molecular formula C27H54OS and a molecular weight of 426.80 g/mol. Its IUPAC name is 2,2-dioctylundecanethioic S-acid.

Molecular Properties

Compound Name2,2-dioctylundecanethioic S-acid
PubChem CID87743498
Molecular FormulaC27H54OS
Molecular Weight426.80 g/mol
Exact Mass426.39
IUPAC Name2,2-dioctylundecanethioic S-acid
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)C(=O)S
InChIInChI=1S/C27H54OS/c1-4-7-10-13-16-19-22-25-27(26(28)29,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-25H2,1-3H3,(H,28,29)
InChIKeyPWAPFBZDUZGURJ-UHFFFAOYSA-N
XLogP10.07
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 510.07
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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Related Compounds

2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-icosyl-2-pentyldocosanamide
CID 175538156
2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
2-hexyl-2-propylnonanoic acid
CID 25095857
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2,2-diethyltridecanoic acid
CID 138578067

Frequently Asked Questions

What is the IUPAC name of 2,2-dioctylundecanethioic S-acid?
The IUPAC name of 2,2-dioctylundecanethioic S-acid (CID 87743498) is 2,2-dioctylundecanethioic S-acid.
What is the SMILES notation for 2,2-dioctylundecanethioic S-acid?
The canonical SMILES for 2,2-dioctylundecanethioic S-acid is CCCCCCCCCC(CCCCCCCC)(CCCCCCCC)C(=O)S.
What is the InChIKey of 2,2-dioctylundecanethioic S-acid?
The InChIKey is PWAPFBZDUZGURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54OS/c1-4-7-10-13-16-19-22-25-27(26(28)29,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-25H2,1-3H3,(H,28,29).
What are the key properties of 2,2-dioctylundecanethioic S-acid?
2,2-dioctylundecanethioic S-acid has a molecular weight of 426.80 g/mol, XLogP of 10.07, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctylundecanethioic S-acid is sourced from PubChem (CID 87743498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).