1-(1,3-benzothiazol-6-yl)ethanethiol

C9H9NS2 — CID 167025072

IUPAC1-(1,3-benzothiazol-6-yl)ethanethiol
SMILESCC(S)c1ccc2ncsc2c1
InChIInChI=1S/C9H9NS2/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-6,11H,1H3
InChIKeyHIQQGJRFHZZYHS-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.29
Rot. Bonds1

About 1-(1,3-benzothiazol-6-yl)ethanethiol

1-(1,3-benzothiazol-6-yl)ethanethiol (PubChem CID 167025072) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)ethanethiol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)ethanethiol
PubChem CID167025072
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name1-(1,3-benzothiazol-6-yl)ethanethiol
SMILESCC(S)c1ccc2ncsc2c1
InChIInChI=1S/C9H9NS2/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-6,11H,1H3
InChIKeyHIQQGJRFHZZYHS-UHFFFAOYSA-N
XLogP3.29
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-6-yl)ethanol
CID 19045355
1-(1,3-benzothiazol-6-yl)ethanamine;hydrochloride
CID 68842404
1,3-benzothiazole;propane-2-thiol
CID 175220020
1-(1,3-benzothiazol-6-yl)-4-sulfanylbutane-1,2-diol
CID 171874259
6-octan-4-yl-1,3-benzothiazole
CID 170019483
ethane;5-propan-2-yl-1,3-benzothiazole
CID 144711218
6-propan-2-yl-2-tritio-1,3-benzothiazole
CID 155790189
1-(1,3-benzothiazol-5-yl)ethanol
CID 45077207
1-(1,3-benzothiazol-6-yloxy)propan-2-ol
CID 82189802
5-(difluoromethyl)-1,3-benzothiazole
CID 84660003
N-[1-[4-(dimethylamino)phenyl]ethyl]-1,3-benzothiazol-6-amine
CID 103936344
2-[2-(1,3-benzothiazol-6-yl)propyl]-5-methyl-1,3-benzothiazole
CID 167285810

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)ethanethiol?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)ethanethiol (CID 167025072) is 1-(1,3-benzothiazol-6-yl)ethanethiol.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)ethanethiol?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)ethanethiol is CC(S)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)ethanethiol?
The InChIKey is HIQQGJRFHZZYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-6,11H,1H3.
What are the key properties of 1-(1,3-benzothiazol-6-yl)ethanethiol?
1-(1,3-benzothiazol-6-yl)ethanethiol has a molecular weight of 195.31 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)ethanethiol is sourced from PubChem (CID 167025072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).