5-sulfanylpentylsilyl 18-methylnonadecanoate

C25H52O2SSi — CID 150103943

IUPAC5-sulfanylpentylsilyl 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)O[SiH2]CCCCCS
InChIInChI=1S/C25H52O2SSi/c1-24(2)20-16-13-11-9-7-5-3-4-6-8-10-12-14-17-21-25(26)27-29-23-19-15-18-22-28/h24,28H,3-23,29H2,1-2H3
InChIKeyDVVNCTJIMNTCLS-UHFFFAOYSA-N
MW444.84 g/mol
LogP8.03
Rot. Bonds23

About 5-sulfanylpentylsilyl 18-methylnonadecanoate

5-sulfanylpentylsilyl 18-methylnonadecanoate (PubChem CID 150103943) has the molecular formula C25H52O2SSi and a molecular weight of 444.84 g/mol. Its IUPAC name is 5-sulfanylpentylsilyl 18-methylnonadecanoate.

Molecular Properties

Compound Name5-sulfanylpentylsilyl 18-methylnonadecanoate
PubChem CID150103943
Molecular FormulaC25H52O2SSi
Molecular Weight444.84 g/mol
Exact Mass444.35
IUPAC Name5-sulfanylpentylsilyl 18-methylnonadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCCC(=O)O[SiH2]CCCCCS
InChIInChI=1S/C25H52O2SSi/c1-24(2)20-16-13-11-9-7-5-3-4-6-8-10-12-14-17-21-25(26)27-29-23-19-15-18-22-28/h24,28H,3-23,29H2,1-2H3
InChIKeyDVVNCTJIMNTCLS-UHFFFAOYSA-N
XLogP8.03
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
10-methylundecane-1-thiol
CID 18538216
methyl 21-methyldocosanoate
CID 14178788
5-methylhexane-1-thiol
CID 18699074
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846
[2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800112
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylpentylsilyl 18-methylnonadecanoate?
The IUPAC name of 5-sulfanylpentylsilyl 18-methylnonadecanoate (CID 150103943) is 5-sulfanylpentylsilyl 18-methylnonadecanoate.
What is the SMILES notation for 5-sulfanylpentylsilyl 18-methylnonadecanoate?
The canonical SMILES for 5-sulfanylpentylsilyl 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)O[SiH2]CCCCCS.
What is the InChIKey of 5-sulfanylpentylsilyl 18-methylnonadecanoate?
The InChIKey is DVVNCTJIMNTCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2SSi/c1-24(2)20-16-13-11-9-7-5-3-4-6-8-10-12-14-17-21-25(26)27-29-23-19-15-18-22-28/h24,28H,3-23,29H2,1-2H3.
What are the key properties of 5-sulfanylpentylsilyl 18-methylnonadecanoate?
5-sulfanylpentylsilyl 18-methylnonadecanoate has a molecular weight of 444.84 g/mol, XLogP of 8.03, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylpentylsilyl 18-methylnonadecanoate is sourced from PubChem (CID 150103943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).