methyl 2-methyl-2-sulfanylnonadecanoate

C21H42O2S — CID 88720330

IUPACmethyl 2-methyl-2-sulfanylnonadecanoate
SMILESCCCCCCCCCCCCCCCCCC(C)(S)C(=O)OC
InChIInChI=1S/C21H42O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,24)20(22)23-3/h24H,4-19H2,1-3H3
InChIKeyPRWBJVSIALLIIH-UHFFFAOYSA-N
MW358.63 g/mol
LogP7.11
Rot. Bonds17

About methyl 2-methyl-2-sulfanylnonadecanoate

methyl 2-methyl-2-sulfanylnonadecanoate (PubChem CID 88720330) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is methyl 2-methyl-2-sulfanylnonadecanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-sulfanylnonadecanoate
PubChem CID88720330
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Namemethyl 2-methyl-2-sulfanylnonadecanoate
SMILESCCCCCCCCCCCCCCCCCC(C)(S)C(=O)OC
InChIInChI=1S/C21H42O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,24)20(22)23-3/h24H,4-19H2,1-3H3
InChIKeyPRWBJVSIALLIIH-UHFFFAOYSA-N
XLogP7.11
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
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

azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2-chloro-2-methyldodecanoate
CID 14293501
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
methyl 2-cyano-2-methyldecanoate
CID 18931635

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-sulfanylnonadecanoate?
The IUPAC name of methyl 2-methyl-2-sulfanylnonadecanoate (CID 88720330) is methyl 2-methyl-2-sulfanylnonadecanoate.
What is the SMILES notation for methyl 2-methyl-2-sulfanylnonadecanoate?
The canonical SMILES for methyl 2-methyl-2-sulfanylnonadecanoate is CCCCCCCCCCCCCCCCCC(C)(S)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-sulfanylnonadecanoate?
The InChIKey is PRWBJVSIALLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,24)20(22)23-3/h24H,4-19H2,1-3H3.
What are the key properties of methyl 2-methyl-2-sulfanylnonadecanoate?
methyl 2-methyl-2-sulfanylnonadecanoate has a molecular weight of 358.63 g/mol, XLogP of 7.11, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-sulfanylnonadecanoate is sourced from PubChem (CID 88720330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).