1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene

C13H10ClN3S — CID 169325083

IUPAC1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene
SMILES[N-]=[N+]=Nc1ccccc1SCc1ccccc1Cl
InChIInChI=1S/C13H10ClN3S/c14-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)16-17-15/h1-8H,9H2
InChIKeyCJRGLYWVNMRFQQ-UHFFFAOYSA-N
MW275.76 g/mol
LogP5.57
Rot. Bonds4

About 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene

1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene (PubChem CID 169325083) has the molecular formula C13H10ClN3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene
PubChem CID169325083
Molecular FormulaC13H10ClN3S
Molecular Weight275.76 g/mol
Exact Mass275.03
IUPAC Name1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene
SMILES[N-]=[N+]=Nc1ccccc1SCc1ccccc1Cl
InChIInChI=1S/C13H10ClN3S/c14-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)16-17-15/h1-8H,9H2
InChIKeyCJRGLYWVNMRFQQ-UHFFFAOYSA-N
XLogP5.57
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[(2-azidophenyl)sulfanylmethyl]-3-chloro-2-fluorobenzene
CID 169326373
1-azido-2-(2-phenylethyl)benzene
CID 10059466
2-[(2-azidophenyl)methyl]benzotriazole
CID 45103967
1-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288708
[2-[(2-chlorophenyl)methylsulfanyl]-6-methylsulfanylphenyl]methanamine
CID 103288923
[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]methanol
CID 103290841
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
1-azido-2-methylbenzene;dichloromethane
CID 174936833
1-azido-2-(3-benzylsulfanylpropyl)benzene
CID 10493251
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-6-fluorophenyl]ethanamine
CID 103288688
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene?
The IUPAC name of 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene (CID 169325083) is 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene.
What is the SMILES notation for 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene?
The canonical SMILES for 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene is [N-]=[N+]=Nc1ccccc1SCc1ccccc1Cl.
What is the InChIKey of 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene?
The InChIKey is CJRGLYWVNMRFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S/c14-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)16-17-15/h1-8H,9H2.
What are the key properties of 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene?
1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene has a molecular weight of 275.76 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-[(2-chlorophenyl)methylsulfanyl]benzene is sourced from PubChem (CID 169325083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).