2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol

C6H9ClN2S2 — CID 22052872

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol
SMILESSCCNCc1cnc(Cl)s1
InChIInChI=1S/C6H9ClN2S2/c7-6-9-4-5(11-6)3-8-1-2-10/h4,8,10H,1-3H2
InChIKeyGVRMGBMGKUNCAI-UHFFFAOYSA-N
MW208.74 g/mol
LogP1.82
Rot. Bonds4

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol (PubChem CID 22052872) has the molecular formula C6H9ClN2S2 and a molecular weight of 208.74 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol
PubChem CID22052872
Molecular FormulaC6H9ClN2S2
Molecular Weight208.74 g/mol
Exact Mass207.99
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol
SMILESSCCNCc1cnc(Cl)s1
InChIInChI=1S/C6H9ClN2S2/c7-6-9-4-5(11-6)3-8-1-2-10/h4,8,10H,1-3H2
InChIKeyGVRMGBMGKUNCAI-UHFFFAOYSA-N
XLogP1.82
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.74
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol (CID 22052872) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol is SCCNCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol?
The InChIKey is GVRMGBMGKUNCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S2/c7-6-9-4-5(11-6)3-8-1-2-10/h4,8,10H,1-3H2.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol has a molecular weight of 208.74 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]ethanethiol is sourced from PubChem (CID 22052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).