methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate

C13H21NO3S — CID 113372530

IUPACmethyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(CNC(C)C)o1
InChIInChI=1S/C13H21NO3S/c1-10(2)14-8-11-4-5-12(17-11)9-18-7-6-13(15)16-3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyXCYABAROFXCGGN-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.57
Rot. Bonds8

About methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate

methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate (PubChem CID 113372530) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate
PubChem CID113372530
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(CNC(C)C)o1
InChIInChI=1S/C13H21NO3S/c1-10(2)14-8-11-4-5-12(17-11)9-18-7-6-13(15)16-3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyXCYABAROFXCGGN-UHFFFAOYSA-N
XLogP2.57
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.57
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 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate (CID 113372530) is methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate is COC(=O)CCSCc1ccc(CNC(C)C)o1.
What is the InChIKey of methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate?
The InChIKey is XCYABAROFXCGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(2)14-8-11-4-5-12(17-11)9-18-7-6-13(15)16-3/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate?
methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate has a molecular weight of 271.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 113372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).