5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide

C15H23NO3S — CID 107743132

IUPAC5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
SMILESCOc1cc(CO)ccc1OCCCC(C)(C)C(N)=S
InChIInChI=1S/C15H23NO3S/c1-15(2,14(16)20)7-4-8-19-12-6-5-11(10-17)9-13(12)18-3/h5-6,9,17H,4,7-8,10H2,1-3H3,(H2,16,20)
InChIKeyGFMFUYKWAVQXLN-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.66
Rot. Bonds8

About 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide

5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide (PubChem CID 107743132) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
PubChem CID107743132
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
SMILESCOc1cc(CO)ccc1OCCCC(C)(C)C(N)=S
InChIInChI=1S/C15H23NO3S/c1-15(2,14(16)20)7-4-8-19-12-6-5-11(10-17)9-13(12)18-3/h5-6,9,17H,4,7-8,10H2,1-3H3,(H2,16,20)
InChIKeyGFMFUYKWAVQXLN-UHFFFAOYSA-N
XLogP2.66
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanol
CID 54958038
N'-hydroxy-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanimidamide
CID 107743240
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
5-[5-(hydroxymethyl)-2-methoxyphenoxy]pentanamide
CID 114281672
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
[4-(3-ethylsulfanylpropoxy)-3-methoxyphenyl]methanol
CID 115659185
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
2-amino-4-[4-(hydroxymethyl)-2-methoxyphenoxy]butanamide
CID 107744699
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methanol
CID 139947952
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679

Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide?
The IUPAC name of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide (CID 107743132) is 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide is COc1cc(CO)ccc1OCCCC(C)(C)C(N)=S.
What is the InChIKey of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide?
The InChIKey is GFMFUYKWAVQXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,14(16)20)7-4-8-19-12-6-5-11(10-17)9-13(12)18-3/h5-6,9,17H,4,7-8,10H2,1-3H3,(H2,16,20).
What are the key properties of 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide?
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide has a molecular weight of 297.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide is sourced from PubChem (CID 107743132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).