4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol

C9H18O3S — CID 84739893

IUPAC4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O3S/c1-9(2,10)5-3-8-4-6-13(11,12)7-8/h8,10H,3-7H2,1-2H3
InChIKeyZHZDRPHVQSZQCK-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.97
Rot. Bonds3

About 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol

4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol (PubChem CID 84739893) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
PubChem CID84739893
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O3S/c1-9(2,10)5-3-8-4-6-13(11,12)7-8/h8,10H,3-7H2,1-2H3
InChIKeyZHZDRPHVQSZQCK-UHFFFAOYSA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993
methyl N-[2-(1,1-dioxothiolan-3-yl)ethyl]carbamate
CID 110722962
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-2-methylpentyl)acetamide
CID 113240352
1-(1,1-dioxothiolan-3-yl)-3-methylbut-3-en-2-ol
CID 105110471
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
CID 52904792
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
3-(2-nitroethyl)thiolane 1,1-dioxide
CID 105446926
tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol (CID 84739893) is 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol is CC(C)(O)CCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol?
The InChIKey is ZHZDRPHVQSZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2,10)5-3-8-4-6-13(11,12)7-8/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol?
4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol has a molecular weight of 206.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 84739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).