3-(5-oxohexyl)thiolan-2-one

C10H16O2S — CID 135045412

IUPAC3-(5-oxohexyl)thiolan-2-one
SMILESCC(=O)CCCCC1CCSC1=O
InChIInChI=1S/C10H16O2S/c1-8(11)4-2-3-5-9-6-7-13-10(9)12/h9H,2-7H2,1H3
InChIKeyAFNGVXOZGAWZEE-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.42
Rot. Bonds5

About 3-(5-oxohexyl)thiolan-2-one

3-(5-oxohexyl)thiolan-2-one (PubChem CID 135045412) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 3-(5-oxohexyl)thiolan-2-one.

Molecular Properties

Compound Name3-(5-oxohexyl)thiolan-2-one
PubChem CID135045412
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name3-(5-oxohexyl)thiolan-2-one
SMILESCC(=O)CCCCC1CCSC1=O
InChIInChI=1S/C10H16O2S/c1-8(11)4-2-3-5-9-6-7-13-10(9)12/h9H,2-7H2,1H3
InChIKeyAFNGVXOZGAWZEE-UHFFFAOYSA-N
XLogP2.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclooctanone, 2-(1,3-dithiolan-2-yl)-
CID 99995
Cycloheptanone, 2-(1,3-dithiolan-2-yl)-
CID 40095
3-[8-(2-Oxothiolan-3-yl)octyl]thiolan-2-one
CID 135045589
5-Methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione
CID 90694968
(5R)-5-methyl-5-octyl-3-(2,2,2-trifluoroacetyl)thiolane-2,4-dione
CID 91160110
2-(Thiolan-2-yl)cyclohexan-1-one
CID 11063090
S-(2-oxononan-3-yl) 2-methylpropanethioate
CID 140159040
S-(6-methyl-2-oxoheptan-3-yl) propanethioate
CID 140159051
S-(6-methyl-2-oxoheptan-3-yl) ethanethioate
CID 140159056
4-Methyl-4-(6-methyloctylsulfanyl)pentan-2-one
CID 150882764
1-Thiaspiro[4.4]nonan-6-one
CID 10931689
S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate
CID 11276935

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxohexyl)thiolan-2-one?
The IUPAC name of 3-(5-oxohexyl)thiolan-2-one (CID 135045412) is 3-(5-oxohexyl)thiolan-2-one.
What is the SMILES notation for 3-(5-oxohexyl)thiolan-2-one?
The canonical SMILES for 3-(5-oxohexyl)thiolan-2-one is CC(=O)CCCCC1CCSC1=O.
What is the InChIKey of 3-(5-oxohexyl)thiolan-2-one?
The InChIKey is AFNGVXOZGAWZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-8(11)4-2-3-5-9-6-7-13-10(9)12/h9H,2-7H2,1H3.
What are the key properties of 3-(5-oxohexyl)thiolan-2-one?
3-(5-oxohexyl)thiolan-2-one has a molecular weight of 200.30 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxohexyl)thiolan-2-one is sourced from PubChem (CID 135045412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).