2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile

C9H10N2S2 — CID 112645135

IUPAC2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile
SMILESN#CC1(Cc2cncs2)CCCS1
InChIInChI=1S/C9H10N2S2/c10-6-9(2-1-3-13-9)4-8-5-11-7-12-8/h5,7H,1-4H2
InChIKeyBXKLKKPBLBJOHS-UHFFFAOYSA-N
MW210.33 g/mol
LogP2.47
Rot. Bonds2

About 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile

2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile (PubChem CID 112645135) has the molecular formula C9H10N2S2 and a molecular weight of 210.33 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile
PubChem CID112645135
Molecular FormulaC9H10N2S2
Molecular Weight210.33 g/mol
Exact Mass210.03
IUPAC Name2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile
SMILESN#CC1(Cc2cncs2)CCCS1
InChIInChI=1S/C9H10N2S2/c10-6-9(2-1-3-13-9)4-8-5-11-7-12-8/h5,7H,1-4H2
InChIKeyBXKLKKPBLBJOHS-UHFFFAOYSA-N
XLogP2.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile?
The IUPAC name of 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile (CID 112645135) is 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile is N#CC1(Cc2cncs2)CCCS1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile?
The InChIKey is BXKLKKPBLBJOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S2/c10-6-9(2-1-3-13-9)4-8-5-11-7-12-8/h5,7H,1-4H2.
What are the key properties of 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile?
2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile has a molecular weight of 210.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile is sourced from PubChem (CID 112645135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).