1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane

C14H24O4P2S2 — CID 87476806

IUPAC1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane
SMILESOP(=S)(OOP(O)(=S)C12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C14H24O4P2S2/c15-19(21,13-5-1-11(9-13)2-6-13)17-18-20(16,22)14-7-3-12(10-14)4-8-14/h11-12H,1-10H2,(H,15,21)(H,16,22)
InChIKeyJESUMMMYDDBCCG-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.20
Rot. Bonds5

About 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane

1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane (PubChem CID 87476806) has the molecular formula C14H24O4P2S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane
PubChem CID87476806
Molecular FormulaC14H24O4P2S2
Molecular Weight382.42 g/mol
Exact Mass382.06
IUPAC Name1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane
SMILESOP(=S)(OOP(O)(=S)C12CCC(CC1)C2)C12CCC(CC1)C2
InChIInChI=1S/C14H24O4P2S2/c15-19(21,13-5-1-11(9-13)2-6-13)17-18-20(16,22)14-7-3-12(10-14)4-8-14/h11-12H,1-10H2,(H,15,21)(H,16,22)
InChIKeyJESUMMMYDDBCCG-UHFFFAOYSA-N
XLogP4.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bicyclo[2.2.1]heptanyloxy-dihydroxy-imino-λ5-phosphane
CID 68501514
bicyclo[2.2.1]heptan-1-ol
CID 524266
bicyclo[2.1.1]hexan-1-ol
CID 14867020
CID 18798579
CID 18798579
bis(1-bicyclo[2.2.1]heptanyloxy)-diimino-λ6-sulfane
CID 87475209
[(1-bicyclo[2.2.1]heptanylamino)-phosphonomethyl]phosphonic acid
CID 88514090
(1-methoxy-2-methyl-2-bicyclo[2.2.2]octanyl)methanol
CID 130125496
1-bicyclo[2.2.1]heptanyloxyarsinic acid
CID 154427418
ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
1-bicyclo[2.2.1]heptanyl N-(1-bicyclo[2.2.1]heptanyloxycarbonyl)carbamate
CID 68502130
bicyclo[2.2.1]heptane-1-carbonyl bromide
CID 21489193
bicyclo[5.3.1]undecan-1-ol
CID 14867023

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane (CID 87476806) is 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane is OP(=S)(OOP(O)(=S)C12CCC(CC1)C2)C12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is JESUMMMYDDBCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4P2S2/c15-19(21,13-5-1-11(9-13)2-6-13)17-18-20(16,22)14-7-3-12(10-14)4-8-14/h11-12H,1-10H2,(H,15,21)(H,16,22).
What are the key properties of 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane?
1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 382.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl-[1-bicyclo[2.2.1]heptanyl(hydroxy)phosphinothioyl]peroxy-hydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 87476806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).