2-(2-azido-5-chlorophenyl)-1,3-dithiane

C10H10ClN3S2 — CID 53354897

IUPAC2-(2-azido-5-chlorophenyl)-1,3-dithiane
SMILES[N-]=[N+]=Nc1ccc(Cl)cc1C1SCCCS1
InChIInChI=1S/C10H10ClN3S2/c11-7-2-3-9(13-14-12)8(6-7)10-15-4-1-5-16-10/h2-3,6,10H,1,4-5H2
InChIKeyUGGRQYXFQAIHTO-UHFFFAOYSA-N
MW271.80 g/mol
LogP5.15
Rot. Bonds2

About 2-(2-azido-5-chlorophenyl)-1,3-dithiane

2-(2-azido-5-chlorophenyl)-1,3-dithiane (PubChem CID 53354897) has the molecular formula C10H10ClN3S2 and a molecular weight of 271.80 g/mol. Its IUPAC name is 2-(2-azido-5-chlorophenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-azido-5-chlorophenyl)-1,3-dithiane
PubChem CID53354897
Molecular FormulaC10H10ClN3S2
Molecular Weight271.80 g/mol
Exact Mass271.00
IUPAC Name2-(2-azido-5-chlorophenyl)-1,3-dithiane
SMILES[N-]=[N+]=Nc1ccc(Cl)cc1C1SCCCS1
InChIInChI=1S/C10H10ClN3S2/c11-7-2-3-9(13-14-12)8(6-7)10-15-4-1-5-16-10/h2-3,6,10H,1,4-5H2
InChIKeyUGGRQYXFQAIHTO-UHFFFAOYSA-N
XLogP5.15
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.80
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-1,3-dithiane
CID 25111861
2-azido-5-chlorobenzenethiol
CID 150684817
1-azido-4-chloro-2-(3,3-dimethylbut-1-ynyl)benzene
CID 141454336
2-azido-4-chlorobenzenecarbothioamide
CID 169326578
2-(2-chloro-4-fluoro-3-nitrophenyl)-1,3-dithiane
CID 54080557
1-azido-2-bromo-4-[(E)-2-(4-chlorophenyl)ethenyl]benzene
CID 11573556
1-(2-azido-5-chlorophenyl)-3,5-dimethylpyrazole
CID 12746693
2-[(2-azido-4-chlorophenyl)methyl]benzotriazole
CID 45103971
4-(2-azido-5-chlorophenyl)-5-chloro-1H-pyridazin-6-one
CID 172555211
CID 167598671
CID 167598671
2-(4-chloro-3-fluorophenyl)-1,3-thiazinane
CID 66219496
2-chloro-4-(1,3-thiazinan-2-yl)phenol
CID 66218518

Frequently Asked Questions

What is the IUPAC name of 2-(2-azido-5-chlorophenyl)-1,3-dithiane?
The IUPAC name of 2-(2-azido-5-chlorophenyl)-1,3-dithiane (CID 53354897) is 2-(2-azido-5-chlorophenyl)-1,3-dithiane.
What is the SMILES notation for 2-(2-azido-5-chlorophenyl)-1,3-dithiane?
The canonical SMILES for 2-(2-azido-5-chlorophenyl)-1,3-dithiane is [N-]=[N+]=Nc1ccc(Cl)cc1C1SCCCS1.
What is the InChIKey of 2-(2-azido-5-chlorophenyl)-1,3-dithiane?
The InChIKey is UGGRQYXFQAIHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S2/c11-7-2-3-9(13-14-12)8(6-7)10-15-4-1-5-16-10/h2-3,6,10H,1,4-5H2.
What are the key properties of 2-(2-azido-5-chlorophenyl)-1,3-dithiane?
2-(2-azido-5-chlorophenyl)-1,3-dithiane has a molecular weight of 271.80 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azido-5-chlorophenyl)-1,3-dithiane is sourced from PubChem (CID 53354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).