1,3-benzothiazol-2-ylsulfanylmethanethiol

C8H7NS3 — CID 18616061

IUPAC1,3-benzothiazol-2-ylsulfanylmethanethiol
SMILESSCSc1nc2ccccc2s1
InChIInChI=1S/C8H7NS3/c10-5-11-8-9-6-3-1-2-4-7(6)12-8/h1-4,10H,5H2
InChIKeyVYAZJJPXGHNCQV-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.28
Rot. Bonds2

About 1,3-benzothiazol-2-ylsulfanylmethanethiol

1,3-benzothiazol-2-ylsulfanylmethanethiol (PubChem CID 18616061) has the molecular formula C8H7NS3 and a molecular weight of 213.35 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylsulfanylmethanethiol.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylsulfanylmethanethiol
PubChem CID18616061
Molecular FormulaC8H7NS3
Molecular Weight213.35 g/mol
Exact Mass212.97
IUPAC Name1,3-benzothiazol-2-ylsulfanylmethanethiol
SMILESSCSc1nc2ccccc2s1
InChIInChI=1S/C8H7NS3/c10-5-11-8-9-6-3-1-2-4-7(6)12-8/h1-4,10H,5H2
InChIKeyVYAZJJPXGHNCQV-UHFFFAOYSA-N
XLogP3.28
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.28
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

[1,3]thiazolo[5,4-c]pyridin-2-ylsulfanylmethanethiol
CID 123894095
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
CID 13168236
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
CID 77051449
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylsulfanylmethanethiol?
The IUPAC name of 1,3-benzothiazol-2-ylsulfanylmethanethiol (CID 18616061) is 1,3-benzothiazol-2-ylsulfanylmethanethiol.
What is the SMILES notation for 1,3-benzothiazol-2-ylsulfanylmethanethiol?
The canonical SMILES for 1,3-benzothiazol-2-ylsulfanylmethanethiol is SCSc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylsulfanylmethanethiol?
The InChIKey is VYAZJJPXGHNCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS3/c10-5-11-8-9-6-3-1-2-4-7(6)12-8/h1-4,10H,5H2.
What are the key properties of 1,3-benzothiazol-2-ylsulfanylmethanethiol?
1,3-benzothiazol-2-ylsulfanylmethanethiol has a molecular weight of 213.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylsulfanylmethanethiol is sourced from PubChem (CID 18616061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).