1,2-thiazolidine-3-carbonitrile

C4H6N2S — CID 123677113

IUPAC1,2-thiazolidine-3-carbonitrile
SMILESN#CC1CCSN1
InChIInChI=1S/C4H6N2S/c5-3-4-1-2-7-6-4/h4,6H,1-2H2
InChIKeyCIOONUUTRNIAKQ-UHFFFAOYSA-N
MW114.17 g/mol
LogP0.52
Rot. Bonds

About 1,2-thiazolidine-3-carbonitrile

1,2-thiazolidine-3-carbonitrile (PubChem CID 123677113) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is 1,2-thiazolidine-3-carbonitrile.

Molecular Properties

Compound Name1,2-thiazolidine-3-carbonitrile
PubChem CID123677113
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name1,2-thiazolidine-3-carbonitrile
SMILESN#CC1CCSN1
InChIInChI=1S/C4H6N2S/c5-3-4-1-2-7-6-4/h4,6H,1-2H2
InChIKeyCIOONUUTRNIAKQ-UHFFFAOYSA-N
XLogP0.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-azetidine-2-carbonitrile;hydrochloride
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1,2,3,4-tetrahydroquinoxaline-2-carbonitrile
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piperidine-2-carbonitrile
CID 71315056
(2R)-azetidine-2-carbonitrile;oxalic acid
CID 163197852
(2S)-2-methyl-1,3-thiazolidine-4-carbonitrile
CID 155003833
bis((2S)-azetidine-2-carbonitrile);oxalic acid
CID 127263309
2-methyl-2-propan-2-yl-1,3-thiazolidine-4-carbonitrile
CID 21316402
4-methylpiperidine-2-carbonitrile
CID 18928247
5-propan-2-ylpyrrolidine-2-carbonitrile
CID 84762546
4-amino-5-oxopyrrolidine-2-carbonitrile
CID 131558705
(2R)-thiolane-2-carbonitrile
CID 86312844
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile
CID 102538485

Frequently Asked Questions

What is the IUPAC name of 1,2-thiazolidine-3-carbonitrile?
The IUPAC name of 1,2-thiazolidine-3-carbonitrile (CID 123677113) is 1,2-thiazolidine-3-carbonitrile.
What is the SMILES notation for 1,2-thiazolidine-3-carbonitrile?
The canonical SMILES for 1,2-thiazolidine-3-carbonitrile is N#CC1CCSN1.
What is the InChIKey of 1,2-thiazolidine-3-carbonitrile?
The InChIKey is CIOONUUTRNIAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S/c5-3-4-1-2-7-6-4/h4,6H,1-2H2.
What are the key properties of 1,2-thiazolidine-3-carbonitrile?
1,2-thiazolidine-3-carbonitrile has a molecular weight of 114.17 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-thiazolidine-3-carbonitrile is sourced from PubChem (CID 123677113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).