(6-methyl-1,3-benzothiazol-2-yl)methanethiol

C9H9NS2 — CID 137419548

IUPAC(6-methyl-1,3-benzothiazol-2-yl)methanethiol
SMILESCc1ccc2nc(CS)sc2c1
InChIInChI=1S/C9H9NS2/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h2-4,11H,5H2,1H3
InChIKeyHDYXDABQKSTWIH-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.03
Rot. Bonds1

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

(6-methyl-1,3-benzothiazol-2-yl)methanethiol (PubChem CID 137419548) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is (6-methyl-1,3-benzothiazol-2-yl)methanethiol.

Molecular Properties

Compound Name(6-methyl-1,3-benzothiazol-2-yl)methanethiol
PubChem CID137419548
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name(6-methyl-1,3-benzothiazol-2-yl)methanethiol
SMILESCc1ccc2nc(CS)sc2c1
InChIInChI=1S/C9H9NS2/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h2-4,11H,5H2,1H3
InChIKeyHDYXDABQKSTWIH-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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

2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
2-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 79142285
N-methyl-2-(6-methyl-1,3-benzothiazol-2-yl)ethanamine
CID 79143288
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2-fluoro-6-methyl-1,3-benzothiazole
CID 23270279
2-iodo-6-methyl-1,3-benzothiazole
CID 90078540
3-methyl-5-(6-methyl-1,3-benzothiazol-2-yl)pentan-1-amine
CID 79142621
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
CID 79142451
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087
2,6-bis(2-methylpropyl)-1,3-benzothiazole
CID 58138489
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
CID 75465232

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,3-benzothiazol-2-yl)methanethiol?
The IUPAC name of (6-methyl-1,3-benzothiazol-2-yl)methanethiol (CID 137419548) is (6-methyl-1,3-benzothiazol-2-yl)methanethiol.
What is the SMILES notation for (6-methyl-1,3-benzothiazol-2-yl)methanethiol?
The canonical SMILES for (6-methyl-1,3-benzothiazol-2-yl)methanethiol is Cc1ccc2nc(CS)sc2c1.
What is the InChIKey of (6-methyl-1,3-benzothiazol-2-yl)methanethiol?
The InChIKey is HDYXDABQKSTWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h2-4,11H,5H2,1H3.
What are the key properties of (6-methyl-1,3-benzothiazol-2-yl)methanethiol?
(6-methyl-1,3-benzothiazol-2-yl)methanethiol has a molecular weight of 195.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,3-benzothiazol-2-yl)methanethiol is sourced from PubChem (CID 137419548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).