sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate

C13H22O4S — CID 174607427

IUPACsulfanyl 8-methyl-2-prop-2-enoyloxynonanoate
SMILESC=CC(=O)OC(CCCCCC(C)C)C(=O)OS
InChIInChI=1S/C13H22O4S/c1-4-12(14)16-11(13(15)17-18)9-7-5-6-8-10(2)3/h4,10-11,18H,1,5-9H2,2-3H3
InChIKeyDUXVEDYBZJLIJN-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.08
Rot. Bonds9

About sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate

sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate (PubChem CID 174607427) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate.

Molecular Properties

Compound Namesulfanyl 8-methyl-2-prop-2-enoyloxynonanoate
PubChem CID174607427
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Namesulfanyl 8-methyl-2-prop-2-enoyloxynonanoate
SMILESC=CC(=O)OC(CCCCCC(C)C)C(=O)OS
InChIInChI=1S/C13H22O4S/c1-4-12(14)16-11(13(15)17-18)9-7-5-6-8-10(2)3/h4,10-11,18H,1,5-9H2,2-3H3
InChIKeyDUXVEDYBZJLIJN-UHFFFAOYSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
6-methylheptyl prop-2-enoate;oxirane
CID 159134071
isocyanic acid;6-methylheptyl prop-2-enoate
CID 175511930
5-methylhexan-2-yl prop-2-enoate
CID 151222941
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
6-methylheptyl 2,14-dimethyl-3-prop-2-enoyloxypentadec-2-enoate
CID 175416631
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695

Frequently Asked Questions

What is the IUPAC name of sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate?
The IUPAC name of sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate (CID 174607427) is sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate.
What is the SMILES notation for sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate?
The canonical SMILES for sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate is C=CC(=O)OC(CCCCCC(C)C)C(=O)OS.
What is the InChIKey of sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate?
The InChIKey is DUXVEDYBZJLIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-4-12(14)16-11(13(15)17-18)9-7-5-6-8-10(2)3/h4,10-11,18H,1,5-9H2,2-3H3.
What are the key properties of sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate?
sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate has a molecular weight of 274.38 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 8-methyl-2-prop-2-enoyloxynonanoate is sourced from PubChem (CID 174607427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).