(2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide

C12H23NO2S — CID 97083221

IUPAC(2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)[C@H](C)SC1CCOCC1
InChIInChI=1S/C12H23NO2S/c1-9(2)13(4)12(14)10(3)16-11-5-7-15-8-6-11/h9-11H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyWRPVRVXDYJMIKC-JTQLQIEISA-N
MW245.39 g/mol
LogP2.15
Rot. Bonds4

About (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide

(2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide (PubChem CID 97083221) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide
PubChem CID97083221
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)[C@H](C)SC1CCOCC1
InChIInChI=1S/C12H23NO2S/c1-9(2)13(4)12(14)10(3)16-11-5-7-15-8-6-11/h9-11H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyWRPVRVXDYJMIKC-JTQLQIEISA-N
XLogP2.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide (CID 97083221) is (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide is CC(C)N(C)C(=O)[C@H](C)SC1CCOCC1.
What is the InChIKey of (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide?
The InChIKey is WRPVRVXDYJMIKC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(2)13(4)12(14)10(3)16-11-5-7-15-8-6-11/h9-11H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide?
(2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide has a molecular weight of 245.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-(oxan-4-ylsulfanyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 97083221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).