[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol

C10H13ClN2S — CID 131101339

IUPAC[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol
SMILESSCC1CNCC1c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN2S/c11-10-2-1-7(4-13-10)9-5-12-3-8(9)6-14/h1-2,4,8-9,12,14H,3,5-6H2
InChIKeyRVDOBXDJVSWQIX-UHFFFAOYSA-N
MW228.75 g/mol
LogP1.97
Rot. Bonds2

About [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol

[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol (PubChem CID 131101339) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol.

Molecular Properties

Compound Name[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol
PubChem CID131101339
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol
SMILESSCC1CNCC1c1ccc(Cl)nc1
InChIInChI=1S/C10H13ClN2S/c11-10-2-1-7(4-13-10)9-5-12-3-8(9)6-14/h1-2,4,8-9,12,14H,3,5-6H2
InChIKeyRVDOBXDJVSWQIX-UHFFFAOYSA-N
XLogP1.97
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol?
The IUPAC name of [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol (CID 131101339) is [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol.
What is the SMILES notation for [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol?
The canonical SMILES for [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol is SCC1CNCC1c1ccc(Cl)nc1.
What is the InChIKey of [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol?
The InChIKey is RVDOBXDJVSWQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c11-10-2-1-7(4-13-10)9-5-12-3-8(9)6-14/h1-2,4,8-9,12,14H,3,5-6H2.
What are the key properties of [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol?
[4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol has a molecular weight of 228.75 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-3-pyridinyl)pyrrolidin-3-yl]methanethiol is sourced from PubChem (CID 131101339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).