2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile

C8H7N2OPS — CID 88715081

IUPAC2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
SMILESN#CCC1=CC=CCC1=NOP=S
InChIInChI=1S/C8H7N2OPS/c9-6-5-7-3-1-2-4-8(7)10-11-12-13/h1-3H,4-5H2
InChIKeyJXQUCIIMWSWXMP-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.48
Rot. Bonds3

About 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile

2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile (PubChem CID 88715081) has the molecular formula C8H7N2OPS and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
PubChem CID88715081
Molecular FormulaC8H7N2OPS
Molecular Weight210.20 g/mol
Exact Mass210.00
IUPAC Name2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile
SMILESN#CCC1=CC=CCC1=NOP=S
InChIInChI=1S/C8H7N2OPS/c9-6-5-7-3-1-2-4-8(7)10-11-12-13/h1-3H,4-5H2
InChIKeyJXQUCIIMWSWXMP-UHFFFAOYSA-N
XLogP2.48
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
The IUPAC name of 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile (CID 88715081) is 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile is N#CCC1=CC=CCC1=NOP=S.
What is the InChIKey of 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
The InChIKey is JXQUCIIMWSWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2OPS/c9-6-5-7-3-1-2-4-8(7)10-11-12-13/h1-3H,4-5H2.
What are the key properties of 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile?
2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile has a molecular weight of 210.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-thiophosphorosooxyiminocyclohexa-1,3-dien-1-yl)acetonitrile is sourced from PubChem (CID 88715081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).