S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate

C18H29NOS — CID 101090817

IUPACS-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate
SMILESCC1CCCCN1SC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NOS/c1-13-4-2-3-5-19(13)21-17(20)12-18-9-14-6-15(10-18)8-16(7-14)11-18/h13-16H,2-12H2,1H3
InChIKeyBZPKPPDWJDZUQK-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.64
Rot. Bonds3

About S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate

S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate (PubChem CID 101090817) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate.

Molecular Properties

Compound NameS-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate
PubChem CID101090817
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameS-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate
SMILESCC1CCCCN1SC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NOS/c1-13-4-2-3-5-19(13)21-17(20)12-18-9-14-6-15(10-18)8-16(7-14)11-18/h13-16H,2-12H2,1H3
InChIKeyBZPKPPDWJDZUQK-UHFFFAOYSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate?
The IUPAC name of S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate (CID 101090817) is S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate.
What is the SMILES notation for S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate?
The canonical SMILES for S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate is CC1CCCCN1SC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate?
The InChIKey is BZPKPPDWJDZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-13-4-2-3-5-19(13)21-17(20)12-18-9-14-6-15(10-18)8-16(7-14)11-18/h13-16H,2-12H2,1H3.
What are the key properties of S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate?
S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate has a molecular weight of 307.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpiperidin-1-yl) 2-(1-adamantyl)ethanethioate is sourced from PubChem (CID 101090817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).