N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide

C13H19NO3S — CID 171882570

IUPACN-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(CS)c1
InChIInChI=1S/C13H19NO3S/c1-9(15)14-6-5-12(16)13(17)11-4-2-3-10(7-11)8-18/h2-4,7,12-13,16-18H,5-6,8H2,1H3,(H,14,15)
InChIKeyLOZRFGUMZKXAFD-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.04
Rot. Bonds6

About N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide

N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide (PubChem CID 171882570) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
PubChem CID171882570
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(CS)c1
InChIInChI=1S/C13H19NO3S/c1-9(15)14-6-5-12(16)13(17)11-4-2-3-10(7-11)8-18/h2-4,7,12-13,16-18H,5-6,8H2,1H3,(H,14,15)
InChIKeyLOZRFGUMZKXAFD-UHFFFAOYSA-N
XLogP1.04
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
1-[3-(sulfanylmethyl)phenyl]propane-1,2,3-triol
CID 170817395
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576
N-[4-(2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882533
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide (CID 171882570) is N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc(CS)c1.
What is the InChIKey of N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide?
The InChIKey is LOZRFGUMZKXAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(15)14-6-5-12(16)13(17)11-4-2-3-10(7-11)8-18/h2-4,7,12-13,16-18H,5-6,8H2,1H3,(H,14,15).
What are the key properties of N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide?
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide has a molecular weight of 269.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide is sourced from PubChem (CID 171882570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).