1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol

C9H16O3S — CID 105110471

IUPAC1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
SMILESC=C(C)C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h8-10H,1,3-6H2,2H3
InChIKeyLFFFRNBKFVTIGQ-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.75
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol

1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol (PubChem CID 105110471) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
PubChem CID105110471
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
SMILESC=C(C)C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h8-10H,1,3-6H2,2H3
InChIKeyLFFFRNBKFVTIGQ-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 105163585
1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384
1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 155010276
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
1-(1,1-dioxothiolan-3-yl)-3-ethoxypropan-2-ol
CID 105111757
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
CID 105112489
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
CID 119129865
4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
CID 84739893
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
[1-(1,1-dioxothiolan-3-yl)-4-methylhexan-2-yl]hydrazine
CID 105298532
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol (CID 105110471) is 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol is C=C(C)C(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol?
The InChIKey is LFFFRNBKFVTIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)9(10)5-8-3-4-13(11,12)6-8/h8-10H,1,3-6H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol?
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol has a molecular weight of 204.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol is sourced from PubChem (CID 105110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).