2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid

C19H34N4O2S — CID 87560446

IUPAC2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid
SMILESCC(C)(C#N)/N=N/C(C)(C)C#N.CCCCCCCCC(CS)C(=O)O
InChIInChI=1S/C11H22O2S.C8H12N4/c1-2-3-4-5-6-7-8-10(9-14)11(12)13;1-7(2,5-9)11-12-8(3,4)6-10/h10,14H,2-9H2,1H3,(H,12,13);1-4H3/b;12-11+
InChIKeyOXKQZCPSXAXJTG-VPALRPFQSA-N
MW382.57 g/mol
LogP5.41
Rot. Bonds11

About 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid

2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid (PubChem CID 87560446) has the molecular formula C19H34N4O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid
PubChem CID87560446
Molecular FormulaC19H34N4O2S
Molecular Weight382.57 g/mol
Exact Mass382.24
IUPAC Name2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid
SMILESCC(C)(C#N)/N=N/C(C)(C)C#N.CCCCCCCCC(CS)C(=O)O
InChIInChI=1S/C11H22O2S.C8H12N4/c1-2-3-4-5-6-7-8-10(9-14)11(12)13;1-7(2,5-9)11-12-8(3,4)6-10/h10,14H,2-9H2,1H3,(H,12,13);1-4H3/b;12-11+
InChIKeyOXKQZCPSXAXJTG-VPALRPFQSA-N
XLogP5.41
TPSA109.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-undecyltridecanoic acid;hydrate
CID 162315261
2,8-bis(sulfanylmethyl)nonanedioic acid
CID 141431047
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid?
The IUPAC name of 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid (CID 87560446) is 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid.
What is the SMILES notation for 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid?
The canonical SMILES for 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid is CC(C)(C#N)/N=N/C(C)(C)C#N.CCCCCCCCC(CS)C(=O)O.
What is the InChIKey of 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid?
The InChIKey is OXKQZCPSXAXJTG-VPALRPFQSA-N. The full InChI is InChI=1S/C11H22O2S.C8H12N4/c1-2-3-4-5-6-7-8-10(9-14)11(12)13;1-7(2,5-9)11-12-8(3,4)6-10/h10,14H,2-9H2,1H3,(H,12,13);1-4H3/b;12-11+.
What are the key properties of 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid?
2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid has a molecular weight of 382.57 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile;2-(sulfanylmethyl)decanoic acid is sourced from PubChem (CID 87560446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).