(6-chloro-2-pyridinyl)methanethiol

C6H6ClNS — CID 3067864

IUPAC(6-chloro-2-pyridinyl)methanethiol
SMILESSCc1cccc(Cl)n1
InChIInChI=1S/C6H6ClNS/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2
InChIKeyCWASYNAIKKPDTO-UHFFFAOYSA-N
MW159.64 g/mol
LogP2.16
Rot. Bonds1

About (6-chloro-2-pyridinyl)methanethiol

(6-chloro-2-pyridinyl)methanethiol (PubChem CID 3067864) has the molecular formula C6H6ClNS and a molecular weight of 159.64 g/mol. Its IUPAC name is (6-chloro-2-pyridinyl)methanethiol.

Molecular Properties

Compound Name(6-chloro-2-pyridinyl)methanethiol
PubChem CID3067864
Molecular FormulaC6H6ClNS
Molecular Weight159.64 g/mol
Exact Mass158.99
IUPAC Name(6-chloro-2-pyridinyl)methanethiol
SMILESSCc1cccc(Cl)n1
InChIInChI=1S/C6H6ClNS/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2
InChIKeyCWASYNAIKKPDTO-UHFFFAOYSA-N
XLogP2.16
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.64
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-pyridinyl)methanethiol?
The IUPAC name of (6-chloro-2-pyridinyl)methanethiol (CID 3067864) is (6-chloro-2-pyridinyl)methanethiol.
What is the SMILES notation for (6-chloro-2-pyridinyl)methanethiol?
The canonical SMILES for (6-chloro-2-pyridinyl)methanethiol is SCc1cccc(Cl)n1.
What is the InChIKey of (6-chloro-2-pyridinyl)methanethiol?
The InChIKey is CWASYNAIKKPDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNS/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2.
What are the key properties of (6-chloro-2-pyridinyl)methanethiol?
(6-chloro-2-pyridinyl)methanethiol has a molecular weight of 159.64 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-pyridinyl)methanethiol is sourced from PubChem (CID 3067864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).