2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)

C25H32O4S2 — CID 170714437

IUPAC2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)
SMILESCOc1ccc(COC(CO)CO)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1
InChIInChI=1S/C11H16O4.2C7H8S/c1-14-10-4-2-9(3-5-10)8-15-11(6-12)7-13;2*1-6-2-4-7(8)5-3-6/h2-5,11-13H,6-8H2,1H3;2*2-5,8H,1H3
InChIKeyPDDSVNLOAIIZBG-UHFFFAOYSA-N
MW460.66 g/mol
LogP5.13
Rot. Bonds6

About 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)

2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol) (PubChem CID 170714437) has the molecular formula C25H32O4S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol).

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)
PubChem CID170714437
Molecular FormulaC25H32O4S2
Molecular Weight460.66 g/mol
Exact Mass460.17
IUPAC Name2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)
SMILESCOc1ccc(COC(CO)CO)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1
InChIInChI=1S/C11H16O4.2C7H8S/c1-14-10-4-2-9(3-5-10)8-15-11(6-12)7-13;2*1-6-2-4-7(8)5-3-6/h2-5,11-13H,6-8H2,1H3;2*2-5,8H,1H3
InChIKeyPDDSVNLOAIIZBG-UHFFFAOYSA-N
XLogP5.13
TPSA58.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
1-[[bis[(4-methoxyphenyl)methoxy]methoxy-[(4-methoxyphenyl)methoxy]methoxy]methyl]-4-methoxybenzene
CID 66849270
1-(113C)methoxy-4-methylbenzene
CID 166176950
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
4-methoxyphenol;4-methylphenol
CID 158312507

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)?
The IUPAC name of 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol) (CID 170714437) is 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol).
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol) is COc1ccc(COC(CO)CO)cc1.Cc1ccc(S)cc1.Cc1ccc(S)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)?
The InChIKey is PDDSVNLOAIIZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.2C7H8S/c1-14-10-4-2-9(3-5-10)8-15-11(6-12)7-13;2*1-6-2-4-7(8)5-3-6/h2-5,11-13H,6-8H2,1H3;2*2-5,8H,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol)?
2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol) has a molecular weight of 460.66 g/mol, XLogP of 5.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxy]propane-1,3-diol;bis(4-methylbenzenethiol) is sourced from PubChem (CID 170714437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).