S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

C11H15ClN2OS2 — CID 23138696

IUPACS-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCNC/C1=C/c1cncs1.Cl
InChIInChI=1S/C11H14N2OS2.ClH/c1-8(14)16-11-2-3-12-5-9(11)4-10-6-13-7-15-10;/h4,6-7,11-12H,2-3,5H2,1H3;1H/b9-4-;
InChIKeyFZSZTFRAKVSELI-WONROIIJSA-N
MW290.84 g/mol
LogP2.59
Rot. Bonds2

About S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride

S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (PubChem CID 23138696) has the molecular formula C11H15ClN2OS2 and a molecular weight of 290.84 g/mol. Its IUPAC name is S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.

Molecular Properties

Compound NameS-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
PubChem CID23138696
Molecular FormulaC11H15ClN2OS2
Molecular Weight290.84 g/mol
Exact Mass290.03
IUPAC NameS-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
SMILESCC(=O)SC1CCNC/C1=C/c1cncs1.Cl
InChIInChI=1S/C11H14N2OS2.ClH/c1-8(14)16-11-2-3-12-5-9(11)4-10-6-13-7-15-10;/h4,6-7,11-12H,2-3,5H2,1H3;1H/b9-4-;
InChIKeyFZSZTFRAKVSELI-WONROIIJSA-N
XLogP2.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The IUPAC name of S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride (CID 23138696) is S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride.
What is the SMILES notation for S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The canonical SMILES for S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is CC(=O)SC1CCNC/C1=C/c1cncs1.Cl.
What is the InChIKey of S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
The InChIKey is FZSZTFRAKVSELI-WONROIIJSA-N. The full InChI is InChI=1S/C11H14N2OS2.ClH/c1-8(14)16-11-2-3-12-5-9(11)4-10-6-13-7-15-10;/h4,6-7,11-12H,2-3,5H2,1H3;1H/b9-4-;.
What are the key properties of S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride?
S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride has a molecular weight of 290.84 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-3-(1,3-thiazol-5-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride is sourced from PubChem (CID 23138696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).