4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol

C11H16ClNOS — CID 143576042

IUPAC4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol
SMILESOC1(C2C=CC(Cl)=CC2)CCN(S)CC1
InChIInChI=1S/C11H16ClNOS/c12-10-3-1-9(2-4-10)11(14)5-7-13(15)8-6-11/h1,3-4,9,14-15H,2,5-8H2
InChIKeyFSIINAGZXHTVJE-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.36
Rot. Bonds1

About 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol

4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol (PubChem CID 143576042) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol
PubChem CID143576042
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol
SMILESOC1(C2C=CC(Cl)=CC2)CCN(S)CC1
InChIInChI=1S/C11H16ClNOS/c12-10-3-1-9(2-4-10)11(14)5-7-13(15)8-6-11/h1,3-4,9,14-15H,2,5-8H2
InChIKeyFSIINAGZXHTVJE-UHFFFAOYSA-N
XLogP2.36
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorocyclohexa-2,4-dien-1-yl)-1-prop-2-enylpiperidin-4-ol
CID 143672664
4-Cyclohexa-2,4-dien-1-ylpiperidin-4-ol
CID 89109775

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol?
The IUPAC name of 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol (CID 143576042) is 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol.
What is the SMILES notation for 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol?
The canonical SMILES for 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol is OC1(C2C=CC(Cl)=CC2)CCN(S)CC1.
What is the InChIKey of 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol?
The InChIKey is FSIINAGZXHTVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c12-10-3-1-9(2-4-10)11(14)5-7-13(15)8-6-11/h1,3-4,9,14-15H,2,5-8H2.
What are the key properties of 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol?
4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol has a molecular weight of 245.77 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorocyclohexa-2,4-dien-1-yl)-1-sulfanylpiperidin-4-ol is sourced from PubChem (CID 143576042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).