(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate

C9H16ClN3O3S — CID 89428663

IUPAC(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate
SMILESCS(=O)CC(CCCCCN=[N+]=[N-])OC(=O)Cl
InChIInChI=1S/C9H16ClN3O3S/c1-17(15)7-8(16-9(10)14)5-3-2-4-6-12-13-11/h8H,2-7H2,1H3
InChIKeyRZTYQDVDVHJPMM-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.98
Rot. Bonds9

About (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate

(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate (PubChem CID 89428663) has the molecular formula C9H16ClN3O3S and a molecular weight of 281.76 g/mol. Its IUPAC name is (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate.

Molecular Properties

Compound Name(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate
PubChem CID89428663
Molecular FormulaC9H16ClN3O3S
Molecular Weight281.76 g/mol
Exact Mass281.06
IUPAC Name(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate
SMILESCS(=O)CC(CCCCCN=[N+]=[N-])OC(=O)Cl
InChIInChI=1S/C9H16ClN3O3S/c1-17(15)7-8(16-9(10)14)5-3-2-4-6-12-13-11/h8H,2-7H2,1H3
InChIKeyRZTYQDVDVHJPMM-UHFFFAOYSA-N
XLogP2.98
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-azido-1-(4-methoxyphenyl)sulfonylheptan-2-yl] carbonochloridate
CID 89428589
8-azido-3-hydroxyoctane-1-sulfinate
CID 138734798
6-azidohexanoyl chloride
CID 14580383
8-azidooctan-3-yl N-(2-methoxyethyl)carbamate
CID 166006030
5-azidopentyl acetate
CID 11159583
6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
CID 138694284
8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
CID 146777292
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
methyl 12-azido-3-oxododecanoate
CID 166511245
(2R)-6-azido-2-(methylamino)hexanal
CID 89131166
(2S)-2-amino-12-azido-8-oxododecanoic acid
CID 157429021
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
CID 163715517

Frequently Asked Questions

What is the IUPAC name of (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate?
The IUPAC name of (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate (CID 89428663) is (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate.
What is the SMILES notation for (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate?
The canonical SMILES for (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate is CS(=O)CC(CCCCCN=[N+]=[N-])OC(=O)Cl.
What is the InChIKey of (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate?
The InChIKey is RZTYQDVDVHJPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3S/c1-17(15)7-8(16-9(10)14)5-3-2-4-6-12-13-11/h8H,2-7H2,1H3.
What are the key properties of (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate?
(7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate has a molecular weight of 281.76 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-azido-1-methylsulfinylheptan-2-yl) carbonochloridate is sourced from PubChem (CID 89428663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).