methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate

C14H23NO3S — CID 107782200

IUPACmethyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
SMILESCCNC(C)(CCCSc1ccoc1C)C(=O)OC
InChIInChI=1S/C14H23NO3S/c1-5-15-14(3,13(16)17-4)8-6-10-19-12-7-9-18-11(12)2/h7,9,15H,5-6,8,10H2,1-4H3
InChIKeySRCLHZLNJZCUJH-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.00
Rot. Bonds8

About methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate

methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate (PubChem CID 107782200) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
PubChem CID107782200
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Namemethyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
SMILESCCNC(C)(CCCSc1ccoc1C)C(=O)OC
InChIInChI=1S/C14H23NO3S/c1-5-15-14(3,13(16)17-4)8-6-10-19-12-7-9-18-11(12)2/h7,9,15H,5-6,8,10H2,1-4H3
InChIKeySRCLHZLNJZCUJH-UHFFFAOYSA-N
XLogP3.00
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate?
The IUPAC name of methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate (CID 107782200) is methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate?
The canonical SMILES for methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate is CCNC(C)(CCCSc1ccoc1C)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate?
The InChIKey is SRCLHZLNJZCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-5-15-14(3,13(16)17-4)8-6-10-19-12-7-9-18-11(12)2/h7,9,15H,5-6,8,10H2,1-4H3.
What are the key properties of methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate?
methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate has a molecular weight of 285.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate is sourced from PubChem (CID 107782200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).