4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene

C7H7NS — CID 102099822

IUPAC4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCSC1=CC=C=NC=C1
InChIInChI=1S/C7H7NS/c1-9-7-3-2-5-8-6-4-7/h2-4,6H,1H3
InChIKeyFYQAPNYTEYNDKC-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.99
Rot. Bonds1

About 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene

4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 102099822) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID102099822
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCSC1=CC=C=NC=C1
InChIInChI=1S/C7H7NS/c1-9-7-3-2-5-8-6-4-7/h2-4,6H,1H3
InChIKeyFYQAPNYTEYNDKC-UHFFFAOYSA-N
XLogP1.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene (CID 102099822) is 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene is CSC1=CC=C=NC=C1.
What is the InChIKey of 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is FYQAPNYTEYNDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-9-7-3-2-5-8-6-4-7/h2-4,6H,1H3.
What are the key properties of 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene?
4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 137.21 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 102099822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).