3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol

C11H13NS2 — CID 116999846

IUPAC3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
SMILESCc1nc2ccc(CCCS)cc2s1
InChIInChI=1S/C11H13NS2/c1-8-12-10-5-4-9(3-2-6-13)7-11(10)14-8/h4-5,7,13H,2-3,6H2,1H3
InChIKeyOHLGPVRAXNRWJW-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.47
Rot. Bonds3

About 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol

3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol (PubChem CID 116999846) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
PubChem CID116999846
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
SMILESCc1nc2ccc(CCCS)cc2s1
InChIInChI=1S/C11H13NS2/c1-8-12-10-5-4-9(3-2-6-13)7-11(10)14-8/h4-5,7,13H,2-3,6H2,1H3
InChIKeyOHLGPVRAXNRWJW-UHFFFAOYSA-N
XLogP3.47
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.47
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

3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
CID 116999819
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
CID 116999885
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116999861
3-(2-ethyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45095376
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84795648
2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
CID 116994009
5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
CID 116999772

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol (CID 116999846) is 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol is Cc1nc2ccc(CCCS)cc2s1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol?
The InChIKey is OHLGPVRAXNRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-8-12-10-5-4-9(3-2-6-13)7-11(10)14-8/h4-5,7,13H,2-3,6H2,1H3.
What are the key properties of 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol?
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol has a molecular weight of 223.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol is sourced from PubChem (CID 116999846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).