(3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione

C12H14ClNOS — CID 971155

IUPAC(3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione
SMILESOc1ccc(C(=S)N2CCCCC2)cc1Cl
InChIInChI=1S/C12H14ClNOS/c13-10-8-9(4-5-11(10)15)12(16)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7H2
InChIKeyUYABLCSBYISIAE-UHFFFAOYSA-N
MW255.77 g/mol
LogP3.21
Rot. Bonds1

About (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione

(3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione (PubChem CID 971155) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione
PubChem CID971155
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name(3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione
SMILESOc1ccc(C(=S)N2CCCCC2)cc1Cl
InChIInChI=1S/C12H14ClNOS/c13-10-8-9(4-5-11(10)15)12(16)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7H2
InChIKeyUYABLCSBYISIAE-UHFFFAOYSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione?
The IUPAC name of (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione (CID 971155) is (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione.
What is the SMILES notation for (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione?
The canonical SMILES for (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione is Oc1ccc(C(=S)N2CCCCC2)cc1Cl.
What is the InChIKey of (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione?
The InChIKey is UYABLCSBYISIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c13-10-8-9(4-5-11(10)15)12(16)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7H2.
What are the key properties of (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione?
(3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione has a molecular weight of 255.77 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxyphenyl)-piperidin-1-ylmethanethione is sourced from PubChem (CID 971155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).