3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile

C9H15NO3S — CID 130514347

IUPAC3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCC(CO)CC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S/c1-8(5-11)4-9(6-10)2-3-14(12,13)7-9/h8,11H,2-5,7H2,1H3
InChIKeyZPGUHVBWHNHEIW-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.33
Rot. Bonds3

About 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile

3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130514347) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID130514347
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCC(CO)CC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S/c1-8(5-11)4-9(6-10)2-3-14(12,13)7-9/h8,11H,2-5,7H2,1H3
InChIKeyZPGUHVBWHNHEIW-UHFFFAOYSA-N
XLogP0.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130905557
3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130559193
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371
3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514383
3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile
CID 130514381
3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514346
1,1-dioxo-3-(2-thiophen-3-ylethyl)thiolane-3-carbonitrile
CID 115337642
3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337744
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166171
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 114861533
3-(2-hydroxypropyl)-1,1-dioxothiolane-3-carbaldehyde
CID 131050449
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337707

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile (CID 130514347) is 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile is CC(CO)CC1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is ZPGUHVBWHNHEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(5-11)4-9(6-10)2-3-14(12,13)7-9/h8,11H,2-5,7H2,1H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile?
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130514347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).