2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide

C14H21NOS — CID 65259553

IUPAC2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
SMILESCc1ccccc1OCCCC(C)(C)C(N)=S
InChIInChI=1S/C14H21NOS/c1-11-7-4-5-8-12(11)16-10-6-9-14(2,3)13(15)17/h4-5,7-8H,6,9-10H2,1-3H3,(H2,15,17)
InChIKeyCLCUWCMUWZVBRI-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.47
Rot. Bonds6

About 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide

2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide (PubChem CID 65259553) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
PubChem CID65259553
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
SMILESCc1ccccc1OCCCC(C)(C)C(N)=S
InChIInChI=1S/C14H21NOS/c1-11-7-4-5-8-12(11)16-10-6-9-14(2,3)13(15)17/h4-5,7-8H,6,9-10H2,1-3H3,(H2,15,17)
InChIKeyCLCUWCMUWZVBRI-UHFFFAOYSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.47
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

5-(2,3-dimethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259761
2,2-dimethyl-3-(2-methylphenoxy)propanethioamide
CID 82080504
2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
CID 65257231
4-[2-(hydroxymethyl)phenoxy]-2,2-dimethylbutanethioamide
CID 65248067
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
2-amino-2-ethyl-5-(2-methylphenoxy)pentanenitrile
CID 106804572
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
CID 107743132
5-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpentanethioamide
CID 115401860
5-(furan-2-ylmethoxy)-2,2-dimethylpentanethioamide
CID 65259909
5-(3-ethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259910

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide (CID 65259553) is 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide is Cc1ccccc1OCCCC(C)(C)C(N)=S.
What is the InChIKey of 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide?
The InChIKey is CLCUWCMUWZVBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-7-4-5-8-12(11)16-10-6-9-14(2,3)13(15)17/h4-5,7-8H,6,9-10H2,1-3H3,(H2,15,17).
What are the key properties of 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide?
2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide is sourced from PubChem (CID 65259553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).