2-dodecoxy-2-dodecyltetradecanethioic S-acid

C38H76O2S — CID 88774756

IUPAC2-dodecoxy-2-dodecyltetradecanethioic S-acid
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)S
InChIInChI=1S/C38H76O2S/c1-4-7-10-13-16-19-22-25-28-31-34-38(37(39)41,35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3,(H,39,41)
InChIKeyOQRVBUCRVRBOCG-UHFFFAOYSA-N
MW597.09 g/mol
LogP13.74
Rot. Bonds35

About 2-dodecoxy-2-dodecyltetradecanethioic S-acid

2-dodecoxy-2-dodecyltetradecanethioic S-acid (PubChem CID 88774756) has the molecular formula C38H76O2S and a molecular weight of 597.09 g/mol. Its IUPAC name is 2-dodecoxy-2-dodecyltetradecanethioic S-acid.

Molecular Properties

Compound Name2-dodecoxy-2-dodecyltetradecanethioic S-acid
PubChem CID88774756
Molecular FormulaC38H76O2S
Molecular Weight597.09 g/mol
Exact Mass596.56
IUPAC Name2-dodecoxy-2-dodecyltetradecanethioic S-acid
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)S
InChIInChI=1S/C38H76O2S/c1-4-7-10-13-16-19-22-25-28-31-34-38(37(39)41,35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3,(H,39,41)
InChIKeyOQRVBUCRVRBOCG-UHFFFAOYSA-N
XLogP13.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 513.74
H-Bond Donors ≤ 51
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

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CID 54422145
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-decoxy-2-ethylbutanoic acid
CID 138578040
2,2-dioctylundecanethioic S-acid
CID 87743498
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid
CID 177045189
10-decoxy-10-nonylnonadecane
CID 150430521
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-dodecyltetradecanethioic S-acid?
The IUPAC name of 2-dodecoxy-2-dodecyltetradecanethioic S-acid (CID 88774756) is 2-dodecoxy-2-dodecyltetradecanethioic S-acid.
What is the SMILES notation for 2-dodecoxy-2-dodecyltetradecanethioic S-acid?
The canonical SMILES for 2-dodecoxy-2-dodecyltetradecanethioic S-acid is CCCCCCCCCCCCOC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)S.
What is the InChIKey of 2-dodecoxy-2-dodecyltetradecanethioic S-acid?
The InChIKey is OQRVBUCRVRBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2S/c1-4-7-10-13-16-19-22-25-28-31-34-38(37(39)41,35-32-29-26-23-20-17-14-11-8-5-2)40-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3,(H,39,41).
What are the key properties of 2-dodecoxy-2-dodecyltetradecanethioic S-acid?
2-dodecoxy-2-dodecyltetradecanethioic S-acid has a molecular weight of 597.09 g/mol, XLogP of 13.74, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-dodecyltetradecanethioic S-acid is sourced from PubChem (CID 88774756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).