2-(methoxymethyl)-2-sulfanylnonadecanoic acid

C21H42O3S — CID 172685453

IUPAC2-(methoxymethyl)-2-sulfanylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(S)(COC)C(=O)O
InChIInChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,19-24-2)20(22)23/h25H,3-19H2,1-2H3,(H,22,23)
InChIKeyAZAMMXGLMLXRSR-UHFFFAOYSA-N
MW374.63 g/mol
LogP6.65
Rot. Bonds19

About 2-(methoxymethyl)-2-sulfanylnonadecanoic acid

2-(methoxymethyl)-2-sulfanylnonadecanoic acid (PubChem CID 172685453) has the molecular formula C21H42O3S and a molecular weight of 374.63 g/mol. Its IUPAC name is 2-(methoxymethyl)-2-sulfanylnonadecanoic acid.

Molecular Properties

Compound Name2-(methoxymethyl)-2-sulfanylnonadecanoic acid
PubChem CID172685453
Molecular FormulaC21H42O3S
Molecular Weight374.63 g/mol
Exact Mass374.29
IUPAC Name2-(methoxymethyl)-2-sulfanylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(S)(COC)C(=O)O
InChIInChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,19-24-2)20(22)23/h25H,3-19H2,1-2H3,(H,22,23)
InChIKeyAZAMMXGLMLXRSR-UHFFFAOYSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-sulfanyltetradecanoic acid
CID 19798964
2-ethyl-2-sulfanyloctanoic acid
CID 18926729
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2-(cyclopropylmethylamino)-2-methyloctanoic acid
CID 61001343
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-2-sulfanylnonadecanoic acid?
The IUPAC name of 2-(methoxymethyl)-2-sulfanylnonadecanoic acid (CID 172685453) is 2-(methoxymethyl)-2-sulfanylnonadecanoic acid.
What is the SMILES notation for 2-(methoxymethyl)-2-sulfanylnonadecanoic acid?
The canonical SMILES for 2-(methoxymethyl)-2-sulfanylnonadecanoic acid is CCCCCCCCCCCCCCCCCC(S)(COC)C(=O)O.
What is the InChIKey of 2-(methoxymethyl)-2-sulfanylnonadecanoic acid?
The InChIKey is AZAMMXGLMLXRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,19-24-2)20(22)23/h25H,3-19H2,1-2H3,(H,22,23).
What are the key properties of 2-(methoxymethyl)-2-sulfanylnonadecanoic acid?
2-(methoxymethyl)-2-sulfanylnonadecanoic acid has a molecular weight of 374.63 g/mol, XLogP of 6.65, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-2-sulfanylnonadecanoic acid is sourced from PubChem (CID 172685453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).