[4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol

C23H25PS — CID 86618771

IUPAC[4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol
SMILESSCc1ccc(CPCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25PS/c25-18-20-13-11-19(12-14-20)17-24-16-15-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23-25H,15-18H2
InChIKeyDIUGRRRGUZGXGW-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.52
Rot. Bonds8

About [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol

[4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol (PubChem CID 86618771) has the molecular formula C23H25PS and a molecular weight of 364.49 g/mol. Its IUPAC name is [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol
PubChem CID86618771
Molecular FormulaC23H25PS
Molecular Weight364.49 g/mol
Exact Mass364.14
IUPAC Name[4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol
SMILESSCc1ccc(CPCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25PS/c25-18-20-13-11-19(12-14-20)17-24-16-15-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23-25H,15-18H2
InChIKeyDIUGRRRGUZGXGW-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-diphenylpropyl-[4-(3,3-diphenylpropylphosphanyl)but-2-enyl]phosphane
CID 173230104
[4-(2-phenylethyl)phenyl]methanethiol
CID 88715402
phenylmethanethiol;propane
CID 156646136
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
dibenzylphosphane;dichloropalladium;iron
CID 175421124
trichloro(3,3-diphenylpropyl)silane
CID 19360814
benzyl(pentadecyl)phosphane
CID 174798233
[3-(3,3-diphenylpropylsulfanyl)-1-phenylpropyl]benzene
CID 57070199
benzyl(pentadecyl)phosphane;hydrobromide
CID 174798232
benzyl(2,4-difluorobutyl)phosphane
CID 69485778
chloro(4,4-diphenylbutyl)tin
CID 70495982
1,4,4-triphenylbutan-1-ol
CID 141326006

Frequently Asked Questions

What is the IUPAC name of [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol?
The IUPAC name of [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol (CID 86618771) is [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol?
The canonical SMILES for [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol is SCc1ccc(CPCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol?
The InChIKey is DIUGRRRGUZGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25PS/c25-18-20-13-11-19(12-14-20)17-24-16-15-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23-25H,15-18H2.
What are the key properties of [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol?
[4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol has a molecular weight of 364.49 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-diphenylpropylphosphanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 86618771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).