[4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol

C13H21NS — CID 130461056

IUPAC[4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
SMILESSCC1C=CC(CN2CCCCC2)=CC1
InChIInChI=1S/C13H21NS/c15-11-13-6-4-12(5-7-13)10-14-8-2-1-3-9-14/h4-6,13,15H,1-3,7-11H2
InChIKeyVVZJJGCAEKICIS-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.90
Rot. Bonds3

About [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol

[4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol (PubChem CID 130461056) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol.

Molecular Properties

Compound Name[4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
PubChem CID130461056
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name[4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
SMILESSCC1C=CC(CN2CCCCC2)=CC1
InChIInChI=1S/C13H21NS/c15-11-13-6-4-12(5-7-13)10-14-8-2-1-3-9-14/h4-6,13,15H,1-3,7-11H2
InChIKeyVVZJJGCAEKICIS-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
The IUPAC name of [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol (CID 130461056) is [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol.
What is the SMILES notation for [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
The canonical SMILES for [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol is SCC1C=CC(CN2CCCCC2)=CC1.
What is the InChIKey of [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
The InChIKey is VVZJJGCAEKICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c15-11-13-6-4-12(5-7-13)10-14-8-2-1-3-9-14/h4-6,13,15H,1-3,7-11H2.
What are the key properties of [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
[4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol has a molecular weight of 223.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol is sourced from PubChem (CID 130461056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).