1-(thiolan-2-yl)dodecan-1-one

C16H30OS — CID 65427493

IUPAC1-(thiolan-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C1CCCS1
InChIInChI=1S/C16H30OS/c1-2-3-4-5-6-7-8-9-10-12-15(17)16-13-11-14-18-16/h16H,2-14H2,1H3
InChIKeyFYZUOMVTRYAIOZ-UHFFFAOYSA-N
MW270.48 g/mol
LogP5.37
Rot. Bonds11

About 1-(thiolan-2-yl)dodecan-1-one

1-(thiolan-2-yl)dodecan-1-one (PubChem CID 65427493) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is 1-(thiolan-2-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(thiolan-2-yl)dodecan-1-one
PubChem CID65427493
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name1-(thiolan-2-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C1CCCS1
InChIInChI=1S/C16H30OS/c1-2-3-4-5-6-7-8-9-10-12-15(17)16-13-11-14-18-16/h16H,2-14H2,1H3
InChIKeyFYZUOMVTRYAIOZ-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(thiolan-2-yl)heptan-1-one
CID 80621940
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203
N-butylthiane-2-carboxamide
CID 110848251
1-cyclobutyldodecan-1-one
CID 115811550
1-cyclohexyldecan-1-one
CID 63409715
1-(3-ethyl-1,4-dithian-2-yl)nonan-1-one
CID 115385863
1-(thian-2-yl)pent-4-yn-1-one
CID 80622072
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
1-thiomorpholin-4-ylhexadecan-1-one
CID 54266223
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
N-(1-aminohexan-2-yl)thiolane-2-carboxamide
CID 80698105

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-yl)dodecan-1-one?
The IUPAC name of 1-(thiolan-2-yl)dodecan-1-one (CID 65427493) is 1-(thiolan-2-yl)dodecan-1-one.
What is the SMILES notation for 1-(thiolan-2-yl)dodecan-1-one?
The canonical SMILES for 1-(thiolan-2-yl)dodecan-1-one is CCCCCCCCCCCC(=O)C1CCCS1.
What is the InChIKey of 1-(thiolan-2-yl)dodecan-1-one?
The InChIKey is FYZUOMVTRYAIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30OS/c1-2-3-4-5-6-7-8-9-10-12-15(17)16-13-11-14-18-16/h16H,2-14H2,1H3.
What are the key properties of 1-(thiolan-2-yl)dodecan-1-one?
1-(thiolan-2-yl)dodecan-1-one has a molecular weight of 270.48 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-yl)dodecan-1-one is sourced from PubChem (CID 65427493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).