bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate

C15H21O6PS3 — CID 88804930

IUPACbis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate
SMILESC=CCC(S)C(=O)OP(OC(=O)C(S)CC=C)OC(=O)C(S)CC=C
InChIInChI=1S/C15H21O6PS3/c1-4-7-10(23)13(16)19-22(20-14(17)11(24)8-5-2)21-15(18)12(25)9-6-3/h4-6,10-12,23-25H,1-3,7-9H2
InChIKeyQBCIVCWDCTUWST-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.47
Rot. Bonds12

About bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate

bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate (PubChem CID 88804930) has the molecular formula C15H21O6PS3 and a molecular weight of 424.50 g/mol. Its IUPAC name is bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate.

Molecular Properties

Compound Namebis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate
PubChem CID88804930
Molecular FormulaC15H21O6PS3
Molecular Weight424.50 g/mol
Exact Mass424.02
IUPAC Namebis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate
SMILESC=CCC(S)C(=O)OP(OC(=O)C(S)CC=C)OC(=O)C(S)CC=C
InChIInChI=1S/C15H21O6PS3/c1-4-7-10(23)13(16)19-22(20-14(17)11(24)8-5-2)21-15(18)12(25)9-6-3/h4-6,10-12,23-25H,1-3,7-9H2
InChIKeyQBCIVCWDCTUWST-UHFFFAOYSA-N
XLogP3.47
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
methyl 2-aminopent-4-enoate
CID 10877146
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
fluoro 2-(fluoromethyl)pent-4-enoate
CID 174381928
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
pent-4-en-2-ol;urea
CID 88650571

Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate?
The IUPAC name of bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate (CID 88804930) is bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate.
What is the SMILES notation for bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate?
The canonical SMILES for bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate is C=CCC(S)C(=O)OP(OC(=O)C(S)CC=C)OC(=O)C(S)CC=C.
What is the InChIKey of bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate?
The InChIKey is QBCIVCWDCTUWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O6PS3/c1-4-7-10(23)13(16)19-22(20-14(17)11(24)8-5-2)21-15(18)12(25)9-6-3/h4-6,10-12,23-25H,1-3,7-9H2.
What are the key properties of bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate?
bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate has a molecular weight of 424.50 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylpent-4-enoyloxy)phosphanyl 2-sulfanylpent-4-enoate is sourced from PubChem (CID 88804930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).