2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine

C13H16ClNS — CID 155292873

IUPAC2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine
SMILESClC1CC/C=C\CCC1Sc1ccccn1
InChIInChI=1S/C13H16ClNS/c14-11-7-3-1-2-4-8-12(11)16-13-9-5-6-10-15-13/h1-2,5-6,9-12H,3-4,7-8H2/b2-1-
InChIKeyTXCCMRGHBWMTHA-UPHRSURJSA-N
MW253.80 g/mol
LogP4.28
Rot. Bonds2

About 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine

2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine (PubChem CID 155292873) has the molecular formula C13H16ClNS and a molecular weight of 253.80 g/mol. Its IUPAC name is 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine.

Molecular Properties

Compound Name2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine
PubChem CID155292873
Molecular FormulaC13H16ClNS
Molecular Weight253.80 g/mol
Exact Mass253.07
IUPAC Name2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine
SMILESClC1CC/C=C\CCC1Sc1ccccn1
InChIInChI=1S/C13H16ClNS/c14-11-7-3-1-2-4-8-12(11)16-13-9-5-6-10-15-13/h1-2,5-6,9-12H,3-4,7-8H2/b2-1-
InChIKeyTXCCMRGHBWMTHA-UPHRSURJSA-N
XLogP4.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.80
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine?
The IUPAC name of 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine (CID 155292873) is 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine.
What is the SMILES notation for 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine?
The canonical SMILES for 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine is ClC1CC/C=C\CCC1Sc1ccccn1.
What is the InChIKey of 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine?
The InChIKey is TXCCMRGHBWMTHA-UPHRSURJSA-N. The full InChI is InChI=1S/C13H16ClNS/c14-11-7-3-1-2-4-8-12(11)16-13-9-5-6-10-15-13/h1-2,5-6,9-12H,3-4,7-8H2/b2-1-.
What are the key properties of 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine?
2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine has a molecular weight of 253.80 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-8-chlorocyclooct-4-en-1-yl]sulfanylpyridine is sourced from PubChem (CID 155292873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).