3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile

C10H17NO3S — CID 115338161

IUPAC3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCCC(O)(CC)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO3S/c1-3-10(12,4-2)9(7-11)5-6-15(13,14)8-9/h12H,3-6,8H2,1-2H3
InChIKeyQUJQSNMNDSTLOC-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.87
Rot. Bonds3

About 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile

3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338161) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338161
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCCC(O)(CC)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO3S/c1-3-10(12,4-2)9(7-11)5-6-15(13,14)8-9/h12H,3-6,8H2,1-2H3
InChIKeyQUJQSNMNDSTLOC-UHFFFAOYSA-N
XLogP0.87
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338353
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338391
3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 103466442
3-[1-(3,4-dimethylphenyl)-1-hydroxyethyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338178
3-(3-hydroxypentan-3-yl)oxolane-3-carbonitrile
CID 79129601
1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
CID 79131621
3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514383
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166171
1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132622
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514347
4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
CID 79132519
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile (CID 115338161) is 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile is CCC(O)(CC)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is QUJQSNMNDSTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-10(12,4-2)9(7-11)5-6-15(13,14)8-9/h12H,3-6,8H2,1-2H3.
What are the key properties of 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile?
3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).