2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide

C16H25NOS — CID 65257231

IUPAC2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(N)=S)c1C
InChIInChI=1S/C16H25NOS/c1-11-7-8-12(2)14(13(11)3)18-10-6-9-16(4,5)15(17)19/h7-8H,6,9-10H2,1-5H3,(H2,17,19)
InChIKeyBIORQQKNNQKAAD-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.08
Rot. Bonds6

About 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide

2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide (PubChem CID 65257231) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
PubChem CID65257231
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(N)=S)c1C
InChIInChI=1S/C16H25NOS/c1-11-7-8-12(2)14(13(11)3)18-10-6-9-16(4,5)15(17)19/h7-8H,6,9-10H2,1-5H3,(H2,17,19)
InChIKeyBIORQQKNNQKAAD-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.08
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
1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
CID 64813384
2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
CID 65259553
2,2-dimethyl-6-(2,3,6-trimethylphenoxy)hexan-1-amine
CID 106708623
2-methyl-2-(methylamino)-5-(2,3,6-trimethylphenoxy)pentan-1-ol
CID 64807692
2,2-dimethyl-3-(2,3,6-trimethylphenoxy)propanamide
CID 82041366
2-methyl-2-(propan-2-ylamino)-5-(2,3,6-trimethylphenoxy)pentan-1-ol
CID 64805620
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
2,2-dimethyl-5-naphthalen-2-yloxypentanethioamide
CID 65259756
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
4-(2,6-dimethoxyphenoxy)-2,2-dimethylbutanethioamide
CID 65249307

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide (CID 65257231) is 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide is Cc1ccc(C)c(OCCCC(C)(C)C(N)=S)c1C.
What is the InChIKey of 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide?
The InChIKey is BIORQQKNNQKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11-7-8-12(2)14(13(11)3)18-10-6-9-16(4,5)15(17)19/h7-8H,6,9-10H2,1-5H3,(H2,17,19).
What are the key properties of 2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide?
2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide has a molecular weight of 279.45 g/mol, XLogP of 4.08, 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-(2,3,6-trimethylphenoxy)pentanethioamide is sourced from PubChem (CID 65257231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).