benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane

C25H29O2PS2 — CID 101318237

IUPACbenzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane
SMILESCCCc1cccc(OP(=S)(Oc2cccc(CCC)c2)SCc2ccccc2)c1
InChIInChI=1S/C25H29O2PS2/c1-3-10-21-14-8-16-24(18-21)26-28(29,30-20-23-12-6-5-7-13-23)27-25-17-9-15-22(19-25)11-4-2/h5-9,12-19H,3-4,10-11,20H2,1-2H3
InChIKeyJHSGNJMJPKSGCF-UHFFFAOYSA-N
MW456.61 g/mol
LogP8.21
Rot. Bonds11

About benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane

benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane (PubChem CID 101318237) has the molecular formula C25H29O2PS2 and a molecular weight of 456.61 g/mol. Its IUPAC name is benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebenzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane
PubChem CID101318237
Molecular FormulaC25H29O2PS2
Molecular Weight456.61 g/mol
Exact Mass456.13
IUPAC Namebenzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane
SMILESCCCc1cccc(OP(=S)(Oc2cccc(CCC)c2)SCc2ccccc2)c1
InChIInChI=1S/C25H29O2PS2/c1-3-10-21-14-8-16-24(18-21)26-28(29,30-20-23-12-6-5-7-13-23)27-25-17-9-15-22(19-25)11-4-2/h5-9,12-19H,3-4,10-11,20H2,1-2H3
InChIKeyJHSGNJMJPKSGCF-UHFFFAOYSA-N
XLogP8.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 101318270
benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318250
(3-propylphenyl) dihydrogen phosphate
CID 139845836
1-phenylmethoxy-3-propylbenzene
CID 58977798
(3-propylphenyl) acetate
CID 44589271
1-methoxy-3-propylbenzene
CID 14270128
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
1-(2,2-difluoroethoxy)-3-propylbenzene
CID 163241984
ethane;1-ethyl-3-methoxybenzene;propylbenzene
CID 142554792
phenol;3-propylphenol
CID 66960022
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
1-phenyl-3-propylbenzene
CID 4110465

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane (CID 101318237) is benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane is CCCc1cccc(OP(=S)(Oc2cccc(CCC)c2)SCc2ccccc2)c1.
What is the InChIKey of benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is JHSGNJMJPKSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29O2PS2/c1-3-10-21-14-8-16-24(18-21)26-28(29,30-20-23-12-6-5-7-13-23)27-25-17-9-15-22(19-25)11-4-2/h5-9,12-19H,3-4,10-11,20H2,1-2H3.
What are the key properties of benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane?
benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 456.61 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 101318237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).