3-methyl-1-(thiolan-2-yl)but-3-en-1-one

C9H14OS — CID 80621713

IUPAC3-methyl-1-(thiolan-2-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCCS1
InChIInChI=1S/C9H14OS/c1-7(2)6-8(10)9-4-3-5-11-9/h9H,1,3-6H2,2H3
InChIKeyRPIMEBONZZKDMW-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.42
Rot. Bonds3

About 3-methyl-1-(thiolan-2-yl)but-3-en-1-one

3-methyl-1-(thiolan-2-yl)but-3-en-1-one (PubChem CID 80621713) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-methyl-1-(thiolan-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(thiolan-2-yl)but-3-en-1-one
PubChem CID80621713
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-methyl-1-(thiolan-2-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCCS1
InChIInChI=1S/C9H14OS/c1-7(2)6-8(10)9-4-3-5-11-9/h9H,1,3-6H2,2H3
InChIKeyRPIMEBONZZKDMW-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-prop-1-en-2-ylthiolane
CID 643413
2-cyclobutyl-1-(thiolan-2-yl)ethanone
CID 80621574
1-(thiolan-2-yl)dodecan-1-one
CID 65427493
4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one
CID 80621706
1-(thiolan-2-yl)heptan-1-one
CID 80621940
3-ethyl-1-(thiolan-2-yl)pentan-1-one
CID 82920307
N,N-diethylthiolane-2-carboxamide
CID 64592668
methyl 3-(thian-2-yl)but-3-enoate
CID 117268580
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203
2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone
CID 80622758
2-ethoxy-1-(thian-2-yl)ethanone
CID 80622426
2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
CID 142011998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiolan-2-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(thiolan-2-yl)but-3-en-1-one (CID 80621713) is 3-methyl-1-(thiolan-2-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(thiolan-2-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(thiolan-2-yl)but-3-en-1-one is C=C(C)CC(=O)C1CCCS1.
What is the InChIKey of 3-methyl-1-(thiolan-2-yl)but-3-en-1-one?
The InChIKey is RPIMEBONZZKDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-7(2)6-8(10)9-4-3-5-11-9/h9H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-(thiolan-2-yl)but-3-en-1-one?
3-methyl-1-(thiolan-2-yl)but-3-en-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiolan-2-yl)but-3-en-1-one is sourced from PubChem (CID 80621713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).