(3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol

C11H25NS — CID 130413900

IUPAC(3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol
SMILESCC[C@@H](N)C(CC)(CS)C(C)(C)C
InChIInChI=1S/C11H25NS/c1-6-9(12)11(7-2,8-13)10(3,4)5/h9,13H,6-8,12H2,1-5H3/t9-,11?/m1/s1
InChIKeyLPQWXULYBFXOPC-BFHBGLAWSA-N
MW203.39 g/mol
LogP3.10
Rot. Bonds4

About (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol

(3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol (PubChem CID 130413900) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol.

Molecular Properties

Compound Name(3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol
PubChem CID130413900
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Name(3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol
SMILESCC[C@@H](N)C(CC)(CS)C(C)(C)C
InChIInChI=1S/C11H25NS/c1-6-9(12)11(7-2,8-13)10(3,4)5/h9,13H,6-8,12H2,1-5H3/t9-,11?/m1/s1
InChIKeyLPQWXULYBFXOPC-BFHBGLAWSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 53.10
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 (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol?
The IUPAC name of (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol (CID 130413900) is (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol.
What is the SMILES notation for (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol?
The canonical SMILES for (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol is CC[C@@H](N)C(CC)(CS)C(C)(C)C.
What is the InChIKey of (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol?
The InChIKey is LPQWXULYBFXOPC-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H25NS/c1-6-9(12)11(7-2,8-13)10(3,4)5/h9,13H,6-8,12H2,1-5H3/t9-,11?/m1/s1.
What are the key properties of (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol?
(3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol has a molecular weight of 203.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2-tert-butyl-2-ethylpentane-1-thiol is sourced from PubChem (CID 130413900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).