4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one

C11H20OS — CID 80621706

IUPAC4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCCS1
InChIInChI=1S/C11H20OS/c1-11(2,3)7-6-9(12)10-5-4-8-13-10/h10H,4-8H2,1-3H3
InChIKeyRIEJHGOTRLHTTE-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.28
Rot. Bonds3

About 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one

4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one (PubChem CID 80621706) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one
PubChem CID80621706
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one
SMILESCC(C)(C)CCC(=O)C1CCCS1
InChIInChI=1S/C11H20OS/c1-11(2,3)7-6-9(12)10-5-4-8-13-10/h10H,4-8H2,1-3H3
InChIKeyRIEJHGOTRLHTTE-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(thiolan-2-yl)dodecan-1-one
CID 65427493
1-(thiolan-2-yl)heptan-1-one
CID 80621940
1-cycloheptyl-4,4-dimethylpentan-1-one
CID 65399769
3-methyl-1-(thiolan-2-yl)but-3-en-1-one
CID 80621713
2-cyclobutyl-1-(thiolan-2-yl)ethanone
CID 80621574
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203
3-ethyl-1-(thiolan-2-yl)pentan-1-one
CID 82920307
N-tert-butylthiolane-2-carboxamide
CID 64590756
1-(thian-2-yl)pent-4-yn-1-one
CID 80622072
1-(3-ethyl-1,4-dithian-2-yl)-4,4-dimethylpentan-1-one
CID 115385916
2-ethoxy-1-(thian-2-yl)ethanone
CID 80622426
2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone
CID 80622758

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one (CID 80621706) is 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one is CC(C)(C)CCC(=O)C1CCCS1.
What is the InChIKey of 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one?
The InChIKey is RIEJHGOTRLHTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-11(2,3)7-6-9(12)10-5-4-8-13-10/h10H,4-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one?
4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one has a molecular weight of 200.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one is sourced from PubChem (CID 80621706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).