4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C19H28F2N2O4S — CID 145128888

IUPAC4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESCCCCSC1OC(CO)C(O)C(N/C=C(\N)c2cc(C)c(F)c(F)c2)C1O
InChIInChI=1S/C19H28F2N2O4S/c1-3-4-5-28-19-18(26)16(17(25)14(9-24)27-19)23-8-13(22)11-6-10(2)15(21)12(20)7-11/h6-8,14,16-19,23-26H,3-5,9,22H2,1-2H3/b13-8-
InChIKeyVYSWZFIZIGYDTK-JYRVWZFOSA-N
MW418.51 g/mol
LogP1.46
Rot. Bonds8

About 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128888) has the molecular formula C19H28F2N2O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128888
Molecular FormulaC19H28F2N2O4S
Molecular Weight418.51 g/mol
Exact Mass418.17
IUPAC Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESCCCCSC1OC(CO)C(O)C(N/C=C(\N)c2cc(C)c(F)c(F)c2)C1O
InChIInChI=1S/C19H28F2N2O4S/c1-3-4-5-28-19-18(26)16(17(25)14(9-24)27-19)23-8-13(22)11-6-10(2)15(21)12(20)7-11/h6-8,14,16-19,23-26H,3-5,9,22H2,1-2H3/b13-8-
InChIKeyVYSWZFIZIGYDTK-JYRVWZFOSA-N
XLogP1.46
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145128888) is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol is CCCCSC1OC(CO)C(O)C(N/C=C(\N)c2cc(C)c(F)c(F)c2)C1O.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is VYSWZFIZIGYDTK-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H28F2N2O4S/c1-3-4-5-28-19-18(26)16(17(25)14(9-24)27-19)23-8-13(22)11-6-10(2)15(21)12(20)7-11/h6-8,14,16-19,23-26H,3-5,9,22H2,1-2H3/b13-8-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 418.51 g/mol, XLogP of 1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-butylsulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).