2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile

C9H18N2OS — CID 66128318

IUPAC2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(N)(C#N)CCCSCCCO
InChIInChI=1S/C9H18N2OS/c1-9(11,8-10)4-2-6-13-7-3-5-12/h12H,2-7,11H2,1H3
InChIKeyQCTNHQDTWJRCLO-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.12
Rot. Bonds7

About 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile

2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile (PubChem CID 66128318) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
PubChem CID66128318
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile
SMILESCC(N)(C#N)CCCSCCCO
InChIInChI=1S/C9H18N2OS/c1-9(11,8-10)4-2-6-13-7-3-5-12/h12H,2-7,11H2,1H3
InChIKeyQCTNHQDTWJRCLO-UHFFFAOYSA-N
XLogP1.12
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile (CID 66128318) is 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile is CC(N)(C#N)CCCSCCCO.
What is the InChIKey of 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
The InChIKey is QCTNHQDTWJRCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(11,8-10)4-2-6-13-7-3-5-12/h12H,2-7,11H2,1H3.
What are the key properties of 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile?
2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-hydroxypropylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 66128318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).