(2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone

C13H22OS — CID 107179384

IUPAC(2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)C2CCCC2(C)C)CCCS1
InChIInChI=1S/C13H22OS/c1-12(2)7-4-6-10(12)11(14)13(3)8-5-9-15-13/h10H,4-9H2,1-3H3
InChIKeyMYNKXLVYIZAWHT-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.67
Rot. Bonds2

About (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone

(2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone (PubChem CID 107179384) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone
PubChem CID107179384
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name(2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)C2CCCC2(C)C)CCCS1
InChIInChI=1S/C13H22OS/c1-12(2)7-4-6-10(12)11(14)13(3)8-5-9-15-13/h10H,4-9H2,1-3H3
InChIKeyMYNKXLVYIZAWHT-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone (CID 107179384) is (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone is CC1(C(=O)C2CCCC2(C)C)CCCS1.
What is the InChIKey of (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is MYNKXLVYIZAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-12(2)7-4-6-10(12)11(14)13(3)8-5-9-15-13/h10H,4-9H2,1-3H3.
What are the key properties of (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone?
(2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 226.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylcyclopentyl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 107179384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).