methyl 3-decylsulfanyl-2-methylpropanoate

C15H30O2S — CID 66112872

IUPACmethyl 3-decylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCSCC(C)C(=O)OC
InChIInChI=1S/C15H30O2S/c1-4-5-6-7-8-9-10-11-12-18-13-14(2)15(16)17-3/h14H,4-13H2,1-3H3
InChIKeyPNSRYVBAAIWJCH-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.67
Rot. Bonds12

About methyl 3-decylsulfanyl-2-methylpropanoate

methyl 3-decylsulfanyl-2-methylpropanoate (PubChem CID 66112872) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is methyl 3-decylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-decylsulfanyl-2-methylpropanoate
PubChem CID66112872
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Namemethyl 3-decylsulfanyl-2-methylpropanoate
SMILESCCCCCCCCCCSCC(C)C(=O)OC
InChIInChI=1S/C15H30O2S/c1-4-5-6-7-8-9-10-11-12-18-13-14(2)15(16)17-3/h14H,4-13H2,1-3H3
InChIKeyPNSRYVBAAIWJCH-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
methyl 3-hept-6-enylsulfanyl-2-methylpropanoate
CID 107005995
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
methyl 2-bromo-3-pentylsulfanylpropanoate
CID 107746184
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
N-[2-(2-aminoethylamino)ethyl]-3-dodecylsulfanyl-2-methylpropanamide
CID 14597110

Frequently Asked Questions

What is the IUPAC name of methyl 3-decylsulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-decylsulfanyl-2-methylpropanoate (CID 66112872) is methyl 3-decylsulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-decylsulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-decylsulfanyl-2-methylpropanoate is CCCCCCCCCCSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-decylsulfanyl-2-methylpropanoate?
The InChIKey is PNSRYVBAAIWJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-4-5-6-7-8-9-10-11-12-18-13-14(2)15(16)17-3/h14H,4-13H2,1-3H3.
What are the key properties of methyl 3-decylsulfanyl-2-methylpropanoate?
methyl 3-decylsulfanyl-2-methylpropanoate has a molecular weight of 274.47 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-decylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 66112872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).