2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol

C11H9ClN2S — CID 165043263

IUPAC2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol
SMILESSc1cccc(Cc2cnccn2)c1Cl
InChIInChI=1S/C11H9ClN2S/c12-11-8(2-1-3-10(11)15)6-9-7-13-4-5-14-9/h1-5,7,15H,6H2
InChIKeyVCQYKWWFULCGBE-UHFFFAOYSA-N
MW236.73 g/mol
LogP3.01
Rot. Bonds2

About 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol

2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol (PubChem CID 165043263) has the molecular formula C11H9ClN2S and a molecular weight of 236.73 g/mol. Its IUPAC name is 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol.

Molecular Properties

Compound Name2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol
PubChem CID165043263
Molecular FormulaC11H9ClN2S
Molecular Weight236.73 g/mol
Exact Mass236.02
IUPAC Name2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol
SMILESSc1cccc(Cc2cnccn2)c1Cl
InChIInChI=1S/C11H9ClN2S/c12-11-8(2-1-3-10(11)15)6-9-7-13-4-5-14-9/h1-5,7,15H,6H2
InChIKeyVCQYKWWFULCGBE-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 53.01
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-(pyrazin-2-ylmethyl)phenol
CID 67682794
2-[(2-phenoxyphenyl)methyl]pyrazine
CID 20979280
(2,3-dichlorophenyl) 2-pyrazin-2-ylacetate
CID 174964447
2-[[3-(difluoromethyl)-4-fluorophenyl]methyl]pyrazine
CID 175294439
(3S,4S)-8-[5-[2-chloro-3-(pyrazin-2-ylmethyl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164966337
2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
CID 138003993
2-(2,3-dichlorophenyl)-1-pyrazin-2-ylethanone
CID 107307824
N-[(4-chlorophenyl)-phenylmethyl]-2-pyrazin-2-ylacetamide
CID 119052114
4-(pyrazin-2-ylmethyl)-6-[3-[4-(pyrazin-2-ylmethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 160880162
(1S)-1-(3-chlorophenyl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 81366845
[2-(pyrazin-2-ylmethoxy)phenyl]methanamine
CID 82037246
2-(3-chloro-3-phenylpropyl)pyrazine
CID 64508691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol?
The IUPAC name of 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol (CID 165043263) is 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol.
What is the SMILES notation for 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol?
The canonical SMILES for 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol is Sc1cccc(Cc2cnccn2)c1Cl.
What is the InChIKey of 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol?
The InChIKey is VCQYKWWFULCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2S/c12-11-8(2-1-3-10(11)15)6-9-7-13-4-5-14-9/h1-5,7,15H,6H2.
What are the key properties of 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol?
2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol has a molecular weight of 236.73 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(pyrazin-2-ylmethyl)benzenethiol is sourced from PubChem (CID 165043263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).