2-(1-azido-3-methylcyclohexyl)-1-benzothiophene

C15H17N3S — CID 10445901

IUPAC2-(1-azido-3-methylcyclohexyl)-1-benzothiophene
SMILESCC1CCCC(N=[N+]=[N-])(c2cc3ccccc3s2)C1
InChIInChI=1S/C15H17N3S/c1-11-5-4-8-15(10-11,17-18-16)14-9-12-6-2-3-7-13(12)19-14/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyQCZMKFMDRWMQIJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP5.62
Rot. Bonds2

About 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene

2-(1-azido-3-methylcyclohexyl)-1-benzothiophene (PubChem CID 10445901) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(1-azido-3-methylcyclohexyl)-1-benzothiophene
PubChem CID10445901
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-(1-azido-3-methylcyclohexyl)-1-benzothiophene
SMILESCC1CCCC(N=[N+]=[N-])(c2cc3ccccc3s2)C1
InChIInChI=1S/C15H17N3S/c1-11-5-4-8-15(10-11,17-18-16)14-9-12-6-2-3-7-13(12)19-14/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyQCZMKFMDRWMQIJ-UHFFFAOYSA-N
XLogP5.62
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.39
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene?
The IUPAC name of 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene (CID 10445901) is 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene.
What is the SMILES notation for 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene?
The canonical SMILES for 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene is CC1CCCC(N=[N+]=[N-])(c2cc3ccccc3s2)C1.
What is the InChIKey of 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene?
The InChIKey is QCZMKFMDRWMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-5-4-8-15(10-11,17-18-16)14-9-12-6-2-3-7-13(12)19-14/h2-3,6-7,9,11H,4-5,8,10H2,1H3.
What are the key properties of 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene?
2-(1-azido-3-methylcyclohexyl)-1-benzothiophene has a molecular weight of 271.39 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azido-3-methylcyclohexyl)-1-benzothiophene is sourced from PubChem (CID 10445901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).