4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine

C11H16ClNS — CID 143867403

IUPAC4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine
SMILESClC1=C(SC2CCNCC2)C=CCC1
InChIInChI=1S/C11H16ClNS/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h2,4,9,13H,1,3,5-8H2
InChIKeySZCBBINJVLXZTN-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.27
Rot. Bonds2

About 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine

4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine (PubChem CID 143867403) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine.

Molecular Properties

Compound Name4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine
PubChem CID143867403
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine
SMILESClC1=C(SC2CCNCC2)C=CCC1
InChIInChI=1S/C11H16ClNS/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h2,4,9,13H,1,3,5-8H2
InChIKeySZCBBINJVLXZTN-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine?
The IUPAC name of 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine (CID 143867403) is 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine.
What is the SMILES notation for 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine?
The canonical SMILES for 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine is ClC1=C(SC2CCNCC2)C=CCC1.
What is the InChIKey of 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine?
The InChIKey is SZCBBINJVLXZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h2,4,9,13H,1,3,5-8H2.
What are the key properties of 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine?
4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine has a molecular weight of 229.78 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorocyclohexa-1,5-dien-1-yl)sulfanylpiperidine is sourced from PubChem (CID 143867403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).