2-(sulfanylmethyl)octadecaneperoxoic acid

C19H38O3S — CID 88848144

IUPAC2-(sulfanylmethyl)octadecaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCC(CS)C(=O)OO
InChIInChI=1S/C19H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-23)19(20)22-21/h18,21,23H,2-17H2,1H3
InChIKeyMGYARXUDPXFKNR-UHFFFAOYSA-N
MW346.58 g/mol
LogP6.42
Rot. Bonds17

About 2-(sulfanylmethyl)octadecaneperoxoic acid

2-(sulfanylmethyl)octadecaneperoxoic acid (PubChem CID 88848144) has the molecular formula C19H38O3S and a molecular weight of 346.58 g/mol. Its IUPAC name is 2-(sulfanylmethyl)octadecaneperoxoic acid.

Molecular Properties

Compound Name2-(sulfanylmethyl)octadecaneperoxoic acid
PubChem CID88848144
Molecular FormulaC19H38O3S
Molecular Weight346.58 g/mol
Exact Mass346.25
IUPAC Name2-(sulfanylmethyl)octadecaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCC(CS)C(=O)OO
InChIInChI=1S/C19H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-23)19(20)22-21/h18,21,23H,2-17H2,1H3
InChIKeyMGYARXUDPXFKNR-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-propyldodecaneperoxoic acid
CID 23173793
[methyl-bis[2-(sulfanylmethyl)tetradecanoyloxy]stannyl] 2-(sulfanylmethyl)tetradecanoate
CID 139805815
2-octylbutanediperoxoic acid
CID 15919706
[butyl-bis[2-(sulfanylmethyl)octanoyloxy]stannyl] 2-(sulfanylmethyl)octanoate
CID 139892349
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819
methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
[didodecyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 139785475
methyl 2-undecyltridecanoate
CID 176610383
2-hydroxy-3-octadecylhexatriacontaneperoxoic acid
CID 175176726
[dibutyl-[8-methyl-2-(sulfanylmethyl)nonanoyl]oxystannyl] 8-methyl-2-(sulfanylmethyl)nonanoate
CID 140591803

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)octadecaneperoxoic acid?
The IUPAC name of 2-(sulfanylmethyl)octadecaneperoxoic acid (CID 88848144) is 2-(sulfanylmethyl)octadecaneperoxoic acid.
What is the SMILES notation for 2-(sulfanylmethyl)octadecaneperoxoic acid?
The canonical SMILES for 2-(sulfanylmethyl)octadecaneperoxoic acid is CCCCCCCCCCCCCCCCC(CS)C(=O)OO.
What is the InChIKey of 2-(sulfanylmethyl)octadecaneperoxoic acid?
The InChIKey is MGYARXUDPXFKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-23)19(20)22-21/h18,21,23H,2-17H2,1H3.
What are the key properties of 2-(sulfanylmethyl)octadecaneperoxoic acid?
2-(sulfanylmethyl)octadecaneperoxoic acid has a molecular weight of 346.58 g/mol, XLogP of 6.42, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)octadecaneperoxoic acid is sourced from PubChem (CID 88848144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).