3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile

C7H11NO2S — CID 52904792

IUPAC3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H11NO2S/c8-4-1-2-7-3-5-11(9,10)6-7/h7H,1-3,5-6H2/t7-/m0/s1
InChIKeyLMAWPJCNEWQHMJ-ZETCQYMHSA-N
MW173.24 g/mol
LogP0.72
Rot. Bonds2

About 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile

3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile (PubChem CID 52904792) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
PubChem CID52904792
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H11NO2S/c8-4-1-2-7-3-5-11(9,10)6-7/h7H,1-3,5-6H2/t7-/m0/s1
InChIKeyLMAWPJCNEWQHMJ-ZETCQYMHSA-N
XLogP0.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
3-cyclopropylpropanenitrile
CID 12768628
2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
3-(2-nitroethyl)thiolane 1,1-dioxide
CID 105446926
4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
CID 84739893
3-cycloheptylpropanenitrile
CID 13164045
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
CID 82120809
2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
CID 62132151
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2-difluoroethanamine
CID 115407013
N-(3-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64904761

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile?
The IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile (CID 52904792) is 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile?
The canonical SMILES for 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile is N#CCC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile?
The InChIKey is LMAWPJCNEWQHMJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11NO2S/c8-4-1-2-7-3-5-11(9,10)6-7/h7H,1-3,5-6H2/t7-/m0/s1.
What are the key properties of 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile?
3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,1-dioxothiolan-3-yl]propanenitrile is sourced from PubChem (CID 52904792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).