S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate

C17H31NO2S — CID 122647191

IUPACS-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCN1[C@H](C)CC[C@@H](C)[C@H]1C(C)=O
InChIInChI=1S/C17H31NO2S/c1-13-9-10-14(2)18(17(13)15(3)19)11-7-5-6-8-12-21-16(4)20/h13-14,17H,5-12H2,1-4H3/t13-,14-,17+/m1/s1
InChIKeyNMWKFEUSAUTNOB-CPUCHLNUSA-N
MW313.51 g/mol
LogP3.90
Rot. Bonds8

About S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate

S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate (PubChem CID 122647191) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate
PubChem CID122647191
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC NameS-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCN1[C@H](C)CC[C@@H](C)[C@H]1C(C)=O
InChIInChI=1S/C17H31NO2S/c1-13-9-10-14(2)18(17(13)15(3)19)11-7-5-6-8-12-21-16(4)20/h13-14,17H,5-12H2,1-4H3/t13-,14-,17+/m1/s1
InChIKeyNMWKFEUSAUTNOB-CPUCHLNUSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate?
The IUPAC name of S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate (CID 122647191) is S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate?
The canonical SMILES for S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate is CC(=O)SCCCCCCN1[C@H](C)CC[C@@H](C)[C@H]1C(C)=O.
What is the InChIKey of S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate?
The InChIKey is NMWKFEUSAUTNOB-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-13-9-10-14(2)18(17(13)15(3)19)11-7-5-6-8-12-21-16(4)20/h13-14,17H,5-12H2,1-4H3/t13-,14-,17+/m1/s1.
What are the key properties of S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate?
S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate has a molecular weight of 313.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[(2S,3R,6R)-2-acetyl-3,6-dimethylpiperidin-1-yl]hexyl] ethanethioate is sourced from PubChem (CID 122647191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).