(2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride

C6H17Cl2NS — CID 90663926

IUPAC(2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride
SMILESCC(C)C[C@H](N)CS.Cl.Cl
InChIInChI=1S/C6H15NS.2ClH/c1-5(2)3-6(7)4-8;;/h5-6,8H,3-4,7H2,1-2H3;2*1H/t6-;;/m0../s1
InChIKeyDINYKKZVERWMAB-ILKKLZGPSA-N
MW206.18 g/mol
LogP2.13
Rot. Bonds3

About (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride

(2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride (PubChem CID 90663926) has the molecular formula C6H17Cl2NS and a molecular weight of 206.18 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride
PubChem CID90663926
Molecular FormulaC6H17Cl2NS
Molecular Weight206.18 g/mol
Exact Mass205.05
IUPAC Name(2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride
SMILESCC(C)C[C@H](N)CS.Cl.Cl
InChIInChI=1S/C6H15NS.2ClH/c1-5(2)3-6(7)4-8;;/h5-6,8H,3-4,7H2,1-2H3;2*1H/t6-;;/m0../s1
InChIKeyDINYKKZVERWMAB-ILKKLZGPSA-N
XLogP2.13
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 52.13
H-Bond Donors ≤ 52
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 (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride (CID 90663926) is (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride is CC(C)C[C@H](N)CS.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride?
The InChIKey is DINYKKZVERWMAB-ILKKLZGPSA-N. The full InChI is InChI=1S/C6H15NS.2ClH/c1-5(2)3-6(7)4-8;;/h5-6,8H,3-4,7H2,1-2H3;2*1H/t6-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride?
(2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride has a molecular weight of 206.18 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentane-1-thiol;dihydrochloride is sourced from PubChem (CID 90663926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).