ethyl 2-methyl-3-pentylsulfanylpropanoate

C11H22O2S — CID 107746182

IUPACethyl 2-methyl-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(C)C(=O)OCC
InChIInChI=1S/C11H22O2S/c1-4-6-7-8-14-9-10(3)11(12)13-5-2/h10H,4-9H2,1-3H3
InChIKeyIDRVRAKFUZFRSR-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.11
Rot. Bonds8

About ethyl 2-methyl-3-pentylsulfanylpropanoate

ethyl 2-methyl-3-pentylsulfanylpropanoate (PubChem CID 107746182) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is ethyl 2-methyl-3-pentylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-pentylsulfanylpropanoate
PubChem CID107746182
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Nameethyl 2-methyl-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(C)C(=O)OCC
InChIInChI=1S/C11H22O2S/c1-4-6-7-8-14-9-10(3)11(12)13-5-2/h10H,4-9H2,1-3H3
InChIKeyIDRVRAKFUZFRSR-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.11
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-decylsulfanyl-2-methylpropanoate
CID 66112872
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
CID 107755529
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
CID 171658720
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
N-[2-(2-aminoethylamino)ethyl]-3-dodecylsulfanyl-2-methylpropanamide
CID 14597110

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-pentylsulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-3-pentylsulfanylpropanoate (CID 107746182) is ethyl 2-methyl-3-pentylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-pentylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-pentylsulfanylpropanoate is CCCCCSCC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-pentylsulfanylpropanoate?
The InChIKey is IDRVRAKFUZFRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-6-7-8-14-9-10(3)11(12)13-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-pentylsulfanylpropanoate?
ethyl 2-methyl-3-pentylsulfanylpropanoate has a molecular weight of 218.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-pentylsulfanylpropanoate is sourced from PubChem (CID 107746182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).