1,3-benzothiazol-2-ylmethylsulfanylmethanethiol

C9H9NS3 — CID 152704956

IUPAC1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
SMILESSCSCc1nc2ccccc2s1
InChIInChI=1S/C9H9NS3/c11-6-12-5-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
InChIKeyZSJGLFCLBSIDFQ-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.42
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol

1,3-benzothiazol-2-ylmethylsulfanylmethanethiol (PubChem CID 152704956) has the molecular formula C9H9NS3 and a molecular weight of 227.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
PubChem CID152704956
Molecular FormulaC9H9NS3
Molecular Weight227.38 g/mol
Exact Mass226.99
IUPAC Name1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
SMILESSCSCc1nc2ccccc2s1
InChIInChI=1S/C9H9NS3/c11-6-12-5-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
InChIKeyZSJGLFCLBSIDFQ-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
CID 104631197
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
2-ethyl-1,3-benzothiazole
CID 123878265
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol?
The IUPAC name of 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol (CID 152704956) is 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol?
The canonical SMILES for 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol is SCSCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol?
The InChIKey is ZSJGLFCLBSIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS3/c11-6-12-5-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2.
What are the key properties of 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol?
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol has a molecular weight of 227.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethylsulfanylmethanethiol is sourced from PubChem (CID 152704956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).