9-nitrododeca-6,9-dienethioic S-acid

C12H19NO3S — CID 75951689

IUPAC9-nitrododeca-6,9-dienethioic S-acid
SMILESCCC=C(CC=CCCCCC(=O)S)[N+](=O)[O-]
InChIInChI=1S/C12H19NO3S/c1-2-8-11(13(15)16)9-6-4-3-5-7-10-12(14)17/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,14,17)
InChIKeyQBAPRZIDENNGCR-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.52
Rot. Bonds9

About 9-nitrododeca-6,9-dienethioic S-acid

9-nitrododeca-6,9-dienethioic S-acid (PubChem CID 75951689) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 9-nitrododeca-6,9-dienethioic S-acid.

Molecular Properties

Compound Name9-nitrododeca-6,9-dienethioic S-acid
PubChem CID75951689
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name9-nitrododeca-6,9-dienethioic S-acid
SMILESCCC=C(CC=CCCCCC(=O)S)[N+](=O)[O-]
InChIInChI=1S/C12H19NO3S/c1-2-8-11(13(15)16)9-6-4-3-5-7-10-12(14)17/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,14,17)
InChIKeyQBAPRZIDENNGCR-UHFFFAOYSA-N
XLogP3.52
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
CID 90092242
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(Z)-hexadec-9-enethioic S-acid
CID 121337660
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033
(7Z,10Z,13E,16Z)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492034
(E)-7-nitrodec-7-en-1-ol
CID 6433081
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
methyl (6Z,9E)-10-nitrododeca-6,9-dienoate
CID 89286236
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
CID 75952237

Frequently Asked Questions

What is the IUPAC name of 9-nitrododeca-6,9-dienethioic S-acid?
The IUPAC name of 9-nitrododeca-6,9-dienethioic S-acid (CID 75951689) is 9-nitrododeca-6,9-dienethioic S-acid.
What is the SMILES notation for 9-nitrododeca-6,9-dienethioic S-acid?
The canonical SMILES for 9-nitrododeca-6,9-dienethioic S-acid is CCC=C(CC=CCCCCC(=O)S)[N+](=O)[O-].
What is the InChIKey of 9-nitrododeca-6,9-dienethioic S-acid?
The InChIKey is QBAPRZIDENNGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-8-11(13(15)16)9-6-4-3-5-7-10-12(14)17/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,14,17).
What are the key properties of 9-nitrododeca-6,9-dienethioic S-acid?
9-nitrododeca-6,9-dienethioic S-acid has a molecular weight of 257.35 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitrododeca-6,9-dienethioic S-acid is sourced from PubChem (CID 75951689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).