N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide

C8H17NOS — CID 90136613

IUPACN-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide
SMILESCC[C@H](C)N(C)C(=O)CCS
InChIInChI=1S/C8H17NOS/c1-4-7(2)9(3)8(10)5-6-11/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyOXKODYSNMREFKS-ZETCQYMHSA-N
MW175.30 g/mol
LogP1.56
Rot. Bonds4

About N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide

N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide (PubChem CID 90136613) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide
PubChem CID90136613
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameN-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide
SMILESCC[C@H](C)N(C)C(=O)CCS
InChIInChI=1S/C8H17NOS/c1-4-7(2)9(3)8(10)5-6-11/h7,11H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyOXKODYSNMREFKS-ZETCQYMHSA-N
XLogP1.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide (CID 90136613) is N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide is CC[C@H](C)N(C)C(=O)CCS.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide?
The InChIKey is OXKODYSNMREFKS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NOS/c1-4-7(2)9(3)8(10)5-6-11/h7,11H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide?
N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 175.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 90136613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).