3-butanethioyl-5-methylthiolan-2-one

C9H14OS2 — CID 134986169

IUPAC3-butanethioyl-5-methylthiolan-2-one
SMILESCCCC(=S)C1CC(C)SC1=O
InChIInChI=1S/C9H14OS2/c1-3-4-8(11)7-5-6(2)12-9(7)10/h6-7H,3-5H2,1-2H3
InChIKeyFJPAFJNVSNRKHJ-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.82
Rot. Bonds3

About 3-butanethioyl-5-methylthiolan-2-one

3-butanethioyl-5-methylthiolan-2-one (PubChem CID 134986169) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-butanethioyl-5-methylthiolan-2-one.

Molecular Properties

Compound Name3-butanethioyl-5-methylthiolan-2-one
PubChem CID134986169
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name3-butanethioyl-5-methylthiolan-2-one
SMILESCCCC(=S)C1CC(C)SC1=O
InChIInChI=1S/C9H14OS2/c1-3-4-8(11)7-5-6(2)12-9(7)10/h6-7H,3-5H2,1-2H3
InChIKeyFJPAFJNVSNRKHJ-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-butanethioylthian-2-one
CID 134932107
3-butanethioyloxan-2-one
CID 134985858
3-butanoyloxepan-2-one
CID 139651145
3-benzyl-5-methylthiolan-2-one
CID 13249649
(3S,5S)-3-benzyl-5-methylthiolan-2-one
CID 71408438
3-(4-methyl-5-oxothiolan-2-yl)pentan-3-ylphosphonic acid
CID 155283939
2-butanoylcyclopentane-1,3-dione
CID 18504539
1-cycloheptylbutan-1-one
CID 54353743
3-butanoylazepan-2-one
CID 18359756
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
1-(3-aminocyclobutyl)butan-1-one
CID 116917645
7-butanoyl-2,2-dimethylcycloheptan-1-one
CID 165474349

Frequently Asked Questions

What is the IUPAC name of 3-butanethioyl-5-methylthiolan-2-one?
The IUPAC name of 3-butanethioyl-5-methylthiolan-2-one (CID 134986169) is 3-butanethioyl-5-methylthiolan-2-one.
What is the SMILES notation for 3-butanethioyl-5-methylthiolan-2-one?
The canonical SMILES for 3-butanethioyl-5-methylthiolan-2-one is CCCC(=S)C1CC(C)SC1=O.
What is the InChIKey of 3-butanethioyl-5-methylthiolan-2-one?
The InChIKey is FJPAFJNVSNRKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-3-4-8(11)7-5-6(2)12-9(7)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-butanethioyl-5-methylthiolan-2-one?
3-butanethioyl-5-methylthiolan-2-one has a molecular weight of 202.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanethioyl-5-methylthiolan-2-one is sourced from PubChem (CID 134986169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).