12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid

C14H26N2O4S2 — CID 46897668

IUPAC12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid
SMILESCC(C)(CC(CCCCCCCCC(=O)O)SN=O)SN=O
InChIInChI=1S/C14H26N2O4S2/c1-14(2,22-16-20)11-12(21-15-19)9-7-5-3-4-6-8-10-13(17)18/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyQOCAXVWVHSTDFZ-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.56
Rot. Bonds15

About 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid

12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid (PubChem CID 46897668) has the molecular formula C14H26N2O4S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid.

Molecular Properties

Compound Name12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid
PubChem CID46897668
Molecular FormulaC14H26N2O4S2
Molecular Weight350.51 g/mol
Exact Mass350.13
IUPAC Name12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid
SMILESCC(C)(CC(CCCCCCCCC(=O)O)SN=O)SN=O
InChIInChI=1S/C14H26N2O4S2/c1-14(2,22-16-20)11-12(21-15-19)9-7-5-3-4-6-8-10-13(17)18/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyQOCAXVWVHSTDFZ-UHFFFAOYSA-N
XLogP5.56
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
CID 102333243
14-methylsulfanyldocosanoic acid
CID 134128397
4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
CID 90717932
2-tert-butylicosanedioic acid
CID 138542827
19-methylheptatriacontanedioic acid
CID 141009772
henicosane-1,11,21-tricarboxylic acid
CID 12632759
16-methylheptadecanoic acid
CID 87200881
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
(3R)-3-methyltetradecanedioic acid
CID 142577447
3-methylicosanedioic acid
CID 87117627
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221

Frequently Asked Questions

What is the IUPAC name of 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid?
The IUPAC name of 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid (CID 46897668) is 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid.
What is the SMILES notation for 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid?
The canonical SMILES for 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid is CC(C)(CC(CCCCCCCCC(=O)O)SN=O)SN=O.
What is the InChIKey of 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid?
The InChIKey is QOCAXVWVHSTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S2/c1-14(2,22-16-20)11-12(21-15-19)9-7-5-3-4-6-8-10-13(17)18/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid?
12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid has a molecular weight of 350.51 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10,12-bis(nitrososulfanyl)tridecanoic acid is sourced from PubChem (CID 46897668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).