2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

C16H13NS — CID 166999220

IUPAC2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
SMILESCSN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C16H13NS/c1-18-17-12-15-8-3-2-6-13(15)10-11-14-7-4-5-9-16(14)17/h2-9H,12H2,1H3
InChIKeyDKBGNCXXXHTAIT-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.68
Rot. Bonds1

About 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne (PubChem CID 166999220) has the molecular formula C16H13NS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne.

Molecular Properties

Compound Name2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
PubChem CID166999220
Molecular FormulaC16H13NS
Molecular Weight251.35 g/mol
Exact Mass251.08
IUPAC Name2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne
SMILESCSN1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C16H13NS/c1-18-17-12-15-8-3-2-6-13(15)10-11-14-7-4-5-9-16(14)17/h2-9H,12H2,1H3
InChIKeyDKBGNCXXXHTAIT-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The IUPAC name of 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne (CID 166999220) is 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne.
What is the SMILES notation for 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The canonical SMILES for 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne is CSN1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
The InChIKey is DKBGNCXXXHTAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NS/c1-18-17-12-15-8-3-2-6-13(15)10-11-14-7-4-5-9-16(14)17/h2-9H,12H2,1H3.
What are the key properties of 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne?
2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne has a molecular weight of 251.35 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne is sourced from PubChem (CID 166999220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).