methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid

C13H18N2O2S — CID 88823916

IUPACmethyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid
SMILESCN(SN1CCC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-14(13(16)17)18-15-9-7-12(8-10-15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyWIPLGJIPFNNTGO-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.04
Rot. Bonds3

About methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid

methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid (PubChem CID 88823916) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid.

Molecular Properties

Compound Namemethyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid
PubChem CID88823916
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid
SMILESCN(SN1CCC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C13H18N2O2S/c1-14(13(16)17)18-15-9-7-12(8-10-15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyWIPLGJIPFNNTGO-UHFFFAOYSA-N
XLogP3.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid?
The IUPAC name of methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid (CID 88823916) is methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid.
What is the SMILES notation for methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid?
The canonical SMILES for methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid is CN(SN1CCC(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid?
The InChIKey is WIPLGJIPFNNTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14(13(16)17)18-15-9-7-12(8-10-15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17).
What are the key properties of methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid?
methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid has a molecular weight of 266.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(4-phenylpiperidin-1-yl)sulfanylcarbamic acid is sourced from PubChem (CID 88823916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).