5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide

C15H23NOS — CID 65259761

IUPAC5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
SMILESCc1cccc(OCCCC(C)(C)C(N)=S)c1C
InChIInChI=1S/C15H23NOS/c1-11-7-5-8-13(12(11)2)17-10-6-9-15(3,4)14(16)18/h5,7-8H,6,9-10H2,1-4H3,(H2,16,18)
InChIKeyVGQJTBOVPHWYJS-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.77
Rot. Bonds6

About 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide

5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide (PubChem CID 65259761) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
PubChem CID65259761
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
SMILESCc1cccc(OCCCC(C)(C)C(N)=S)c1C
InChIInChI=1S/C15H23NOS/c1-11-7-5-8-13(12(11)2)17-10-6-9-15(3,4)14(16)18/h5,7-8H,6,9-10H2,1-4H3,(H2,16,18)
InChIKeyVGQJTBOVPHWYJS-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
CID 65259553
2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
CID 65257231
3-(2,3-dimethylphenoxy)propanethioamide
CID 7745565
2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
CID 82080504
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
1-[3-(2,3-dimethylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354088
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
5-(3-ethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259910
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
CID 82137408

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide?
The IUPAC name of 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide (CID 65259761) is 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide is Cc1cccc(OCCCC(C)(C)C(N)=S)c1C.
What is the InChIKey of 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide?
The InChIKey is VGQJTBOVPHWYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11-7-5-8-13(12(11)2)17-10-6-9-15(3,4)14(16)18/h5,7-8H,6,9-10H2,1-4H3,(H2,16,18).
What are the key properties of 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide?
5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide has a molecular weight of 265.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide is sourced from PubChem (CID 65259761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).