ethane;1-(4-methylphenyl)sulfanylpiperidine

C14H23NS — CID 142040750

IUPACethane;1-(4-methylphenyl)sulfanylpiperidine
SMILESCC.Cc1ccc(SN2CCCCC2)cc1
InChIInChI=1S/C12H17NS.C2H6/c1-11-5-7-12(8-6-11)14-13-9-3-2-4-10-13;1-2/h5-8H,2-4,9-10H2,1H3;1-2H3
InChIKeyOLUOGUNJKCELDE-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.51
Rot. Bonds2

About ethane;1-(4-methylphenyl)sulfanylpiperidine

ethane;1-(4-methylphenyl)sulfanylpiperidine (PubChem CID 142040750) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)sulfanylpiperidine.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)sulfanylpiperidine
PubChem CID142040750
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Nameethane;1-(4-methylphenyl)sulfanylpiperidine
SMILESCC.Cc1ccc(SN2CCCCC2)cc1
InChIInChI=1S/C12H17NS.C2H6/c1-11-5-7-12(8-6-11)14-13-9-3-2-4-10-13;1-2/h5-8H,2-4,9-10H2,1H3;1-2H3
InChIKeyOLUOGUNJKCELDE-UHFFFAOYSA-N
XLogP4.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)sulfanylpiperidine?
The IUPAC name of ethane;1-(4-methylphenyl)sulfanylpiperidine (CID 142040750) is ethane;1-(4-methylphenyl)sulfanylpiperidine.
What is the SMILES notation for ethane;1-(4-methylphenyl)sulfanylpiperidine?
The canonical SMILES for ethane;1-(4-methylphenyl)sulfanylpiperidine is CC.Cc1ccc(SN2CCCCC2)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)sulfanylpiperidine?
The InChIKey is OLUOGUNJKCELDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS.C2H6/c1-11-5-7-12(8-6-11)14-13-9-3-2-4-10-13;1-2/h5-8H,2-4,9-10H2,1H3;1-2H3.
What are the key properties of ethane;1-(4-methylphenyl)sulfanylpiperidine?
ethane;1-(4-methylphenyl)sulfanylpiperidine has a molecular weight of 237.41 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)sulfanylpiperidine is sourced from PubChem (CID 142040750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).