3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene

C12H20IO3PS — CID 11452388

IUPAC3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene
SMILESCCOP(=O)(OCC)/C(I)=C/SC1C=CCCC1
InChIInChI=1S/C12H20IO3PS/c1-3-15-17(14,16-4-2)12(13)10-18-11-8-6-5-7-9-11/h6,8,10-11H,3-5,7,9H2,1-2H3/b12-10+
InChIKeyRPXNBOJYBHKGPD-ZRDIBKRKSA-N
MW402.23 g/mol
LogP5.33
Rot. Bonds7

About 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene

3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene (PubChem CID 11452388) has the molecular formula C12H20IO3PS and a molecular weight of 402.23 g/mol. Its IUPAC name is 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene.

Molecular Properties

Compound Name3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene
PubChem CID11452388
Molecular FormulaC12H20IO3PS
Molecular Weight402.23 g/mol
Exact Mass401.99
IUPAC Name3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene
SMILESCCOP(=O)(OCC)/C(I)=C/SC1C=CCCC1
InChIInChI=1S/C12H20IO3PS/c1-3-15-17(14,16-4-2)12(13)10-18-11-8-6-5-7-9-11/h6,8,10-11H,3-5,7,9H2,1-2H3/b12-10+
InChIKeyRPXNBOJYBHKGPD-ZRDIBKRKSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.23
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene?
The IUPAC name of 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene (CID 11452388) is 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene.
What is the SMILES notation for 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene?
The canonical SMILES for 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene is CCOP(=O)(OCC)/C(I)=C/SC1C=CCCC1.
What is the InChIKey of 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene?
The InChIKey is RPXNBOJYBHKGPD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H20IO3PS/c1-3-15-17(14,16-4-2)12(13)10-18-11-8-6-5-7-9-11/h6,8,10-11H,3-5,7,9H2,1-2H3/b12-10+.
What are the key properties of 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene?
3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene has a molecular weight of 402.23 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-diethoxyphosphoryl-2-iodoethenyl]sulfanylcyclohexene is sourced from PubChem (CID 11452388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).