[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol

C18H25O5PS2 — CID 129043636

IUPAC[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol
SMILESCCOP(=O)(OCC)C1(Sc2ccc(CO)cc2)SC2C=C(CO)C1C2
InChIInChI=1S/C18H25O5PS2/c1-3-22-24(21,23-4-2)18(17-10-16(26-18)9-14(17)12-20)25-15-7-5-13(11-19)6-8-15/h5-9,16-17,19-20H,3-4,10-12H2,1-2H3
InChIKeyYUFDOSMBZNGOSU-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.24
Rot. Bonds9

About [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol

[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol (PubChem CID 129043636) has the molecular formula C18H25O5PS2 and a molecular weight of 416.50 g/mol. Its IUPAC name is [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol
PubChem CID129043636
Molecular FormulaC18H25O5PS2
Molecular Weight416.50 g/mol
Exact Mass416.09
IUPAC Name[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol
SMILESCCOP(=O)(OCC)C1(Sc2ccc(CO)cc2)SC2C=C(CO)C1C2
InChIInChI=1S/C18H25O5PS2/c1-3-22-24(21,23-4-2)18(17-10-16(26-18)9-14(17)12-20)25-15-7-5-13(11-19)6-8-15/h5-9,16-17,19-20H,3-4,10-12H2,1-2H3
InChIKeyYUFDOSMBZNGOSU-UHFFFAOYSA-N
XLogP4.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol?
The IUPAC name of [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol (CID 129043636) is [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol.
What is the SMILES notation for [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol?
The canonical SMILES for [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol is CCOP(=O)(OCC)C1(Sc2ccc(CO)cc2)SC2C=C(CO)C1C2.
What is the InChIKey of [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol?
The InChIKey is YUFDOSMBZNGOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O5PS2/c1-3-22-24(21,23-4-2)18(17-10-16(26-18)9-14(17)12-20)25-15-7-5-13(11-19)6-8-15/h5-9,16-17,19-20H,3-4,10-12H2,1-2H3.
What are the key properties of [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol?
[4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol has a molecular weight of 416.50 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-diethoxyphosphoryl-5-(hydroxymethyl)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]sulfanyl]phenyl]methanol is sourced from PubChem (CID 129043636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).