4-cycloheptyloxy-2,2-dimethylbutanethioamide

C13H25NOS — CID 65247901

IUPAC4-cycloheptyloxy-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOC1CCCCCC1)C(N)=S
InChIInChI=1S/C13H25NOS/c1-13(2,12(14)16)9-10-15-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H2,14,16)
InChIKeyCGTCAIDWCQWHKF-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.43
Rot. Bonds5

About 4-cycloheptyloxy-2,2-dimethylbutanethioamide

4-cycloheptyloxy-2,2-dimethylbutanethioamide (PubChem CID 65247901) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 4-cycloheptyloxy-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-cycloheptyloxy-2,2-dimethylbutanethioamide
PubChem CID65247901
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name4-cycloheptyloxy-2,2-dimethylbutanethioamide
SMILESCC(C)(CCOC1CCCCCC1)C(N)=S
InChIInChI=1S/C13H25NOS/c1-13(2,12(14)16)9-10-15-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H2,14,16)
InChIKeyCGTCAIDWCQWHKF-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyloxy-2,2-dimethylbutanethioamide?
The IUPAC name of 4-cycloheptyloxy-2,2-dimethylbutanethioamide (CID 65247901) is 4-cycloheptyloxy-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-cycloheptyloxy-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-cycloheptyloxy-2,2-dimethylbutanethioamide is CC(C)(CCOC1CCCCCC1)C(N)=S.
What is the InChIKey of 4-cycloheptyloxy-2,2-dimethylbutanethioamide?
The InChIKey is CGTCAIDWCQWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-13(2,12(14)16)9-10-15-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H2,14,16).
What are the key properties of 4-cycloheptyloxy-2,2-dimethylbutanethioamide?
4-cycloheptyloxy-2,2-dimethylbutanethioamide has a molecular weight of 243.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyloxy-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65247901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).