1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol

C10H11NS — CID 90727811

IUPAC1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol
SMILESC=CCC(S)C1=CN=C=CC=C1
InChIInChI=1S/C10H11NS/c1-2-5-10(12)9-6-3-4-7-11-8-9/h2-4,6,8,10,12H,1,5H2
InChIKeyRKNRBYIYQBSZQV-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.54
Rot. Bonds3

About 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol

1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol (PubChem CID 90727811) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol
PubChem CID90727811
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol
SMILESC=CCC(S)C1=CN=C=CC=C1
InChIInChI=1S/C10H11NS/c1-2-5-10(12)9-6-3-4-7-11-8-9/h2-4,6,8,10,12H,1,5H2
InChIKeyRKNRBYIYQBSZQV-UHFFFAOYSA-N
XLogP2.54
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
3-[2-(Methylideneamino)ethenyl]pent-3-ene-2-thiol
CID 123358301
1-(5-Propan-2-yl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)ethanethiol
CID 124201197
2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
CID 130239483

Frequently Asked Questions

What is the IUPAC name of 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol?
The IUPAC name of 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol (CID 90727811) is 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol.
What is the SMILES notation for 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol?
The canonical SMILES for 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol is C=CCC(S)C1=CN=C=CC=C1.
What is the InChIKey of 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol?
The InChIKey is RKNRBYIYQBSZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-2-5-10(12)9-6-3-4-7-11-8-9/h2-4,6,8,10,12H,1,5H2.
What are the key properties of 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol?
1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol has a molecular weight of 177.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azacyclohepta-2,4,6,7-tetraen-3-yl)but-3-ene-1-thiol is sourced from PubChem (CID 90727811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).