(3S)-4-oxothiolane-3-carbonitrile

C5H5NOS — CID 915539

IUPAC(3S)-4-oxothiolane-3-carbonitrile
SMILESN#C[C@@H]1CSCC1=O
InChIInChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2/t4-/m1/s1
InChIKeyOHPSBDAUCJNDHP-SCSAIBSYSA-N
MW127.17 g/mol
LogP0.44
Rot. Bonds

About (3S)-4-oxothiolane-3-carbonitrile

(3S)-4-oxothiolane-3-carbonitrile (PubChem CID 915539) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is (3S)-4-oxothiolane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-oxothiolane-3-carbonitrile
PubChem CID915539
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Name(3S)-4-oxothiolane-3-carbonitrile
SMILESN#C[C@@H]1CSCC1=O
InChIInChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2/t4-/m1/s1
InChIKeyOHPSBDAUCJNDHP-SCSAIBSYSA-N
XLogP0.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

4-Oxothiolane-3-carbonitrile
CID 326676
Tetrahydro-2-methyl-4-oxo-3-thiophenecarbonitrile
CID 12658707
Tetrahydro-5-methyl-4-oxo-3-thiophenecarbonitrile
CID 129708030
2-Oxothiolane-3-carbonitrile
CID 14866967
5-Oxothiolane-3-carbonitrile
CID 67215187
2,4-Dioxothiolane-3-carbonitrile
CID 86077300
3-Methyl-4-oxotetrahydrothiophene-3-carbonitrile
CID 86730302
2-(Methylsulfanylmethyl)-3-oxobutanenitrile
CID 139655378
Ethane;4-oxothiolane-3-carbonitrile
CID 142056592
(3R)-4-oxothiolane-3-carbonitrile
CID 915540
4-Oxothiane-3-carbonitrile
CID 82418070
(3S)-2-oxothiolane-3-carbonitrile
CID 97134357

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxothiolane-3-carbonitrile?
The IUPAC name of (3S)-4-oxothiolane-3-carbonitrile (CID 915539) is (3S)-4-oxothiolane-3-carbonitrile.
What is the SMILES notation for (3S)-4-oxothiolane-3-carbonitrile?
The canonical SMILES for (3S)-4-oxothiolane-3-carbonitrile is N#C[C@@H]1CSCC1=O.
What is the InChIKey of (3S)-4-oxothiolane-3-carbonitrile?
The InChIKey is OHPSBDAUCJNDHP-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2/t4-/m1/s1.
What are the key properties of (3S)-4-oxothiolane-3-carbonitrile?
(3S)-4-oxothiolane-3-carbonitrile has a molecular weight of 127.17 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxothiolane-3-carbonitrile is sourced from PubChem (CID 915539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).