S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate

C16H23NOS — CID 12767957

IUPACS-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate
SMILESCC1CCCCN1C(=O)SC(C)(C)c1ccccc1
InChIInChI=1S/C16H23NOS/c1-13-9-7-8-12-17(13)15(18)19-16(2,3)14-10-5-4-6-11-14/h4-6,10-11,13H,7-9,12H2,1-3H3
InChIKeyJMOMGDZSWNXIJH-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.65
Rot. Bonds2

About S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate

S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate (PubChem CID 12767957) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate.

Molecular Properties

Compound NameS-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate
PubChem CID12767957
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameS-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate
SMILESCC1CCCCN1C(=O)SC(C)(C)c1ccccc1
InChIInChI=1S/C16H23NOS/c1-13-9-7-8-12-17(13)15(18)19-16(2,3)14-10-5-4-6-11-14/h4-6,10-11,13H,7-9,12H2,1-3H3
InChIKeyJMOMGDZSWNXIJH-UHFFFAOYSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate?
The IUPAC name of S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate (CID 12767957) is S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate.
What is the SMILES notation for S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate?
The canonical SMILES for S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate is CC1CCCCN1C(=O)SC(C)(C)c1ccccc1.
What is the InChIKey of S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate?
The InChIKey is JMOMGDZSWNXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-9-7-8-12-17(13)15(18)19-16(2,3)14-10-5-4-6-11-14/h4-6,10-11,13H,7-9,12H2,1-3H3.
What are the key properties of S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate?
S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate has a molecular weight of 277.43 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate is sourced from PubChem (CID 12767957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).