3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide

C13H17NO3S — CID 89224097

IUPAC3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide
SMILESCC(C)=C(S)CCOc1cc(O)cc(C(N)=O)c1
InChIInChI=1S/C13H17NO3S/c1-8(2)12(18)3-4-17-11-6-9(13(14)16)5-10(15)7-11/h5-7,15,18H,3-4H2,1-2H3,(H2,14,16)
InChIKeyHQUHWZAIXLYLSB-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.48
Rot. Bonds5

About 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide

3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide (PubChem CID 89224097) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide.

Molecular Properties

Compound Name3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide
PubChem CID89224097
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide
SMILESCC(C)=C(S)CCOc1cc(O)cc(C(N)=O)c1
InChIInChI=1S/C13H17NO3S/c1-8(2)12(18)3-4-17-11-6-9(13(14)16)5-10(15)7-11/h5-7,15,18H,3-4H2,1-2H3,(H2,14,16)
InChIKeyHQUHWZAIXLYLSB-UHFFFAOYSA-N
XLogP2.48
TPSA72.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
The IUPAC name of 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide (CID 89224097) is 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide.
What is the SMILES notation for 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
The canonical SMILES for 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide is CC(C)=C(S)CCOc1cc(O)cc(C(N)=O)c1.
What is the InChIKey of 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
The InChIKey is HQUHWZAIXLYLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8(2)12(18)3-4-17-11-6-9(13(14)16)5-10(15)7-11/h5-7,15,18H,3-4H2,1-2H3,(H2,14,16).
What are the key properties of 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide has a molecular weight of 267.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide is sourced from PubChem (CID 89224097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).