3,3-didodecylpentadecanethioic S-acid

C39H78OS — CID 140992794

IUPAC3,3-didodecylpentadecanethioic S-acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)CC(=O)S
InChIInChI=1S/C39H78OS/c1-4-7-10-13-16-19-22-25-28-31-34-39(37-38(40)41,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-37H2,1-3H3,(H,40,41)
InChIKeySBVRFURWPDSCEC-UHFFFAOYSA-N
MW595.12 g/mol
LogP14.75
Rot. Bonds35

About 3,3-didodecylpentadecanethioic S-acid

3,3-didodecylpentadecanethioic S-acid (PubChem CID 140992794) has the molecular formula C39H78OS and a molecular weight of 595.12 g/mol. Its IUPAC name is 3,3-didodecylpentadecanethioic S-acid.

Molecular Properties

Compound Name3,3-didodecylpentadecanethioic S-acid
PubChem CID140992794
Molecular FormulaC39H78OS
Molecular Weight595.12 g/mol
Exact Mass594.58
IUPAC Name3,3-didodecylpentadecanethioic S-acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)CC(=O)S
InChIInChI=1S/C39H78OS/c1-4-7-10-13-16-19-22-25-28-31-34-39(37-38(40)41,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-37H2,1-3H3,(H,40,41)
InChIKeySBVRFURWPDSCEC-UHFFFAOYSA-N
XLogP14.75
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 514.75
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-decyl-2-hydroxybutanebis(thioic S-acid)
CID 23365048
3,3-di(tridecyl)pentanedioic acid
CID 141126442
2,2-dioctylundecanethioic S-acid
CID 87743498
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
4-(2-oxopropyl)-4-pentylheptane-2,6-dione
CID 19106387
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
8-hexyl-8-pentylhexadecane
CID 521602
9,9-dioctyloctadecane
CID 19690418
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
10,10-dibutylicosane
CID 151498539

Frequently Asked Questions

What is the IUPAC name of 3,3-didodecylpentadecanethioic S-acid?
The IUPAC name of 3,3-didodecylpentadecanethioic S-acid (CID 140992794) is 3,3-didodecylpentadecanethioic S-acid.
What is the SMILES notation for 3,3-didodecylpentadecanethioic S-acid?
The canonical SMILES for 3,3-didodecylpentadecanethioic S-acid is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)CC(=O)S.
What is the InChIKey of 3,3-didodecylpentadecanethioic S-acid?
The InChIKey is SBVRFURWPDSCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78OS/c1-4-7-10-13-16-19-22-25-28-31-34-39(37-38(40)41,35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-37H2,1-3H3,(H,40,41).
What are the key properties of 3,3-didodecylpentadecanethioic S-acid?
3,3-didodecylpentadecanethioic S-acid has a molecular weight of 595.12 g/mol, XLogP of 14.75, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-didodecylpentadecanethioic S-acid is sourced from PubChem (CID 140992794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).