(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one

C9H18N2OS — CID 10375592

IUPAC(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C9H18N2OS/c1-13-7-4-8(10)9(12)11-5-2-3-6-11/h8H,2-7,10H2,1H3/t8-/m0/s1
InChIKeyXVGCJJBXAPGGKC-QMMMGPOBSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one

(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 10375592) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID10375592
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC1
InChIInChI=1S/C9H18N2OS/c1-13-7-4-8(10)9(12)11-5-2-3-6-11/h8H,2-7,10H2,1H3/t8-/m0/s1
InChIKeyXVGCJJBXAPGGKC-QMMMGPOBSA-N
XLogP0.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one (CID 10375592) is (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one is CSCC[C@H](N)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is XVGCJJBXAPGGKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-13-7-4-8(10)9(12)11-5-2-3-6-11/h8H,2-7,10H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 10375592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).