bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate

C24H21O3PS6 — CID 101025841

IUPACbis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate
SMILESCOc1ccc(C(=S)SP(SC(=S)c2ccc(OC)cc2)SC(=S)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H21O3PS6/c1-25-19-10-4-16(5-11-19)22(29)32-28(33-23(30)17-6-12-20(26-2)13-7-17)34-24(31)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
InChIKeyMAFLQKMNEGIGRW-UHFFFAOYSA-N
MW580.81 g/mol
LogP8.57
Rot. Bonds9

About bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate

bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate (PubChem CID 101025841) has the molecular formula C24H21O3PS6 and a molecular weight of 580.81 g/mol. Its IUPAC name is bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate.

Molecular Properties

Compound Namebis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate
PubChem CID101025841
Molecular FormulaC24H21O3PS6
Molecular Weight580.81 g/mol
Exact Mass579.96
IUPAC Namebis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate
SMILESCOc1ccc(C(=S)SP(SC(=S)c2ccc(OC)cc2)SC(=S)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H21O3PS6/c1-25-19-10-4-16(5-11-19)22(29)32-28(33-23(30)17-6-12-20(26-2)13-7-17)34-24(31)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
InChIKeyMAFLQKMNEGIGRW-UHFFFAOYSA-N
XLogP8.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

antimony(3+);tris(4-methoxybenzenecarbodithioate)
CID 102513737
N-hydroxy-4-methoxybenzenecarbothioamide
CID 12637483
CID 12714057
CID 12714057
1-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethanethione
CID 135990626
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848
[amino-(4-methoxyphenyl)methylidene]azanium;chloride;hydrate
CID 139084678
1-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethenol
CID 10444427
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
S-iodo 4-methoxybenzenecarbothioate
CID 12887177
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
actinium;1-(4-methoxyphenyl)ethenol
CID 22892785
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565

Frequently Asked Questions

What is the IUPAC name of bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate?
The IUPAC name of bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate (CID 101025841) is bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate.
What is the SMILES notation for bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate?
The canonical SMILES for bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate is COc1ccc(C(=S)SP(SC(=S)c2ccc(OC)cc2)SC(=S)c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate?
The InChIKey is MAFLQKMNEGIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O3PS6/c1-25-19-10-4-16(5-11-19)22(29)32-28(33-23(30)17-6-12-20(26-2)13-7-17)34-24(31)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3.
What are the key properties of bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate?
bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate has a molecular weight of 580.81 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methoxybenzenecarbothioyl)sulfanyl]phosphanyl 4-methoxybenzenecarbodithioate is sourced from PubChem (CID 101025841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).