4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide

C14H27NOS — CID 114341120

IUPAC4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide
SMILESCC1(C)CCC(OCCC(C)(C)C(N)=S)CC1
InChIInChI=1S/C14H27NOS/c1-13(2)7-5-11(6-8-13)16-10-9-14(3,4)12(15)17/h11H,5-10H2,1-4H3,(H2,15,17)
InChIKeyAMXDKCPVEHWWDM-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.67
Rot. Bonds5

About 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide

4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide (PubChem CID 114341120) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide
PubChem CID114341120
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide
SMILESCC1(C)CCC(OCCC(C)(C)C(N)=S)CC1
InChIInChI=1S/C14H27NOS/c1-13(2)7-5-11(6-8-13)16-10-9-14(3,4)12(15)17/h11H,5-10H2,1-4H3,(H2,15,17)
InChIKeyAMXDKCPVEHWWDM-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cycloheptyloxy-2,2-dimethylbutanethioamide
CID 65247901
4-(3,3-dimethylbutoxy)-2,2-dimethylbutanethioamide
CID 66234741
methyl 4-(4,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)butanoate
CID 114342006
4-cycloheptyloxy-2,2-dimethylbutanimidamide
CID 65251287
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
CID 65249067
2-(cyclopropylamino)-4-(4,4-dimethylcyclohexyl)oxybutanamide
CID 114342017
(4,4-dimethylcyclohexyl) 4-amino-4-methylpentanoate
CID 114341464
4-(6-chlorohexoxy)-1,1-dimethylcyclohexane
CID 114340907
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
2-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methyloxirane
CID 114340893
2,2-dimethyl-4-(oxan-4-yloxy)butanoic acid
CID 65248373
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide (CID 114341120) is 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide is CC1(C)CCC(OCCC(C)(C)C(N)=S)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide?
The InChIKey is AMXDKCPVEHWWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-13(2)7-5-11(6-8-13)16-10-9-14(3,4)12(15)17/h11H,5-10H2,1-4H3,(H2,15,17).
What are the key properties of 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide?
4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide has a molecular weight of 257.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)oxy-2,2-dimethylbutanethioamide is sourced from PubChem (CID 114341120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).