2-amino-3-tert-butylsulfanylpropane-1-thiol

C7H17NS2 — CID 15159722

IUPAC2-amino-3-tert-butylsulfanylpropane-1-thiol
SMILESCC(C)(C)SCC(N)CS
InChIInChI=1S/C7H17NS2/c1-7(2,3)10-5-6(8)4-9/h6,9H,4-5,8H2,1-3H3
InChIKeyXGRFXFHALHYRDG-UHFFFAOYSA-N
MW179.35 g/mol
LogP1.78
Rot. Bonds3

About 2-amino-3-tert-butylsulfanylpropane-1-thiol

2-amino-3-tert-butylsulfanylpropane-1-thiol (PubChem CID 15159722) has the molecular formula C7H17NS2 and a molecular weight of 179.35 g/mol. Its IUPAC name is 2-amino-3-tert-butylsulfanylpropane-1-thiol.

Molecular Properties

Compound Name2-amino-3-tert-butylsulfanylpropane-1-thiol
PubChem CID15159722
Molecular FormulaC7H17NS2
Molecular Weight179.35 g/mol
Exact Mass179.08
IUPAC Name2-amino-3-tert-butylsulfanylpropane-1-thiol
SMILESCC(C)(C)SCC(N)CS
InChIInChI=1S/C7H17NS2/c1-7(2,3)10-5-6(8)4-9/h6,9H,4-5,8H2,1-3H3
InChIKeyXGRFXFHALHYRDG-UHFFFAOYSA-N
XLogP1.78
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-amino-3-tert-butylsulfanylpropane-1-thiol?
The IUPAC name of 2-amino-3-tert-butylsulfanylpropane-1-thiol (CID 15159722) is 2-amino-3-tert-butylsulfanylpropane-1-thiol.
What is the SMILES notation for 2-amino-3-tert-butylsulfanylpropane-1-thiol?
The canonical SMILES for 2-amino-3-tert-butylsulfanylpropane-1-thiol is CC(C)(C)SCC(N)CS.
What is the InChIKey of 2-amino-3-tert-butylsulfanylpropane-1-thiol?
The InChIKey is XGRFXFHALHYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS2/c1-7(2,3)10-5-6(8)4-9/h6,9H,4-5,8H2,1-3H3.
What are the key properties of 2-amino-3-tert-butylsulfanylpropane-1-thiol?
2-amino-3-tert-butylsulfanylpropane-1-thiol has a molecular weight of 179.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-tert-butylsulfanylpropane-1-thiol is sourced from PubChem (CID 15159722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).