2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile

C10H20N2OS — CID 66138636

IUPAC2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(CCO)SC(C)CC(C)(N)C#N
InChIInChI=1S/C10H20N2OS/c1-8(4-5-13)14-9(2)6-10(3,12)7-11/h8-9,13H,4-6,12H2,1-3H3
InChIKeyJSBWHITZRBBDPJ-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.51
Rot. Bonds6

About 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile

2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile (PubChem CID 66138636) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
PubChem CID66138636
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(CCO)SC(C)CC(C)(N)C#N
InChIInChI=1S/C10H20N2OS/c1-8(4-5-13)14-9(2)6-10(3,12)7-11/h8-9,13H,4-6,12H2,1-3H3
InChIKeyJSBWHITZRBBDPJ-UHFFFAOYSA-N
XLogP1.51
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile (CID 66138636) is 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile is CC(CCO)SC(C)CC(C)(N)C#N.
What is the InChIKey of 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
The InChIKey is JSBWHITZRBBDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(4-5-13)14-9(2)6-10(3,12)7-11/h8-9,13H,4-6,12H2,1-3H3.
What are the key properties of 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile?
2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxybutan-2-ylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 66138636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).