4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol

C19H25O2PS — CID 89356326

IUPAC4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol
SMILESCCCC(Pc1ccc(C)cc1CS)c1cc(OC)ccc1O
InChIInChI=1S/C19H25O2PS/c1-4-5-19(16-11-15(21-3)7-8-17(16)20)22-18-9-6-13(2)10-14(18)12-23/h6-11,19-20,22-23H,4-5,12H2,1-3H3
InChIKeyXTHQCRFIBUOEIG-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.98
Rot. Bonds7

About 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol

4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol (PubChem CID 89356326) has the molecular formula C19H25O2PS and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol
PubChem CID89356326
Molecular FormulaC19H25O2PS
Molecular Weight348.45 g/mol
Exact Mass348.13
IUPAC Name4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol
SMILESCCCC(Pc1ccc(C)cc1CS)c1cc(OC)ccc1O
InChIInChI=1S/C19H25O2PS/c1-4-5-19(16-11-15(21-3)7-8-17(16)20)22-18-9-6-13(2)10-14(18)12-23/h6-11,19-20,22-23H,4-5,12H2,1-3H3
InChIKeyXTHQCRFIBUOEIG-UHFFFAOYSA-N
XLogP4.98
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(1-aminopropyl)-4-methoxyphenol
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4-methoxy-2-[2-[4-methyl-2-(methylaminomethyl)phenyl]phosphanylpentan-2-yl]phenol
CID 71191577
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
(2-hydroxy-5-methoxyphenyl)methanediol
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ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171240573
2-[1-(3-methoxy-5-methylphenyl)propyl]-4-methylphenol
CID 163502977
2-[(hexan-3-ylamino)methyl]-4-methoxyphenol
CID 62118733
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-[(1R)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55264441
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
5-methoxy-2-[(4-methylphenoxy)methyl]phenol
CID 117221283

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol?
The IUPAC name of 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol (CID 89356326) is 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol.
What is the SMILES notation for 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol?
The canonical SMILES for 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol is CCCC(Pc1ccc(C)cc1CS)c1cc(OC)ccc1O.
What is the InChIKey of 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol?
The InChIKey is XTHQCRFIBUOEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O2PS/c1-4-5-19(16-11-15(21-3)7-8-17(16)20)22-18-9-6-13(2)10-14(18)12-23/h6-11,19-20,22-23H,4-5,12H2,1-3H3.
What are the key properties of 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol?
4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol has a molecular weight of 348.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[1-[4-methyl-2-(sulfanylmethyl)phenyl]phosphanylbutyl]phenol is sourced from PubChem (CID 89356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).