(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride

C9H19ClN2S — CID 56845381

IUPAC(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride
SMILESCC(C)[C@H](N)C(=S)N1CCCC1.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-7(2)8(10)9(12)11-5-3-4-6-11;/h7-8H,3-6,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeySEXYFAHZOKLFNH-QRPNPIFTSA-N
MW222.78 g/mol
LogP1.81
Rot. Bonds2

About (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride

(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride (PubChem CID 56845381) has the molecular formula C9H19ClN2S and a molecular weight of 222.78 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride
PubChem CID56845381
Molecular FormulaC9H19ClN2S
Molecular Weight222.78 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride
SMILESCC(C)[C@H](N)C(=S)N1CCCC1.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-7(2)8(10)9(12)11-5-3-4-6-11;/h7-8H,3-6,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeySEXYFAHZOKLFNH-QRPNPIFTSA-N
XLogP1.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride (CID 56845381) is (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride is CC(C)[C@H](N)C(=S)N1CCCC1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride?
The InChIKey is SEXYFAHZOKLFNH-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H18N2S.ClH/c1-7(2)8(10)9(12)11-5-3-4-6-11;/h7-8H,3-6,10H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride?
(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride has a molecular weight of 222.78 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutane-1-thione;hydrochloride is sourced from PubChem (CID 56845381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).