3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium

C21H23O4S+ — CID 144560977

IUPAC3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium
SMILESCOc1cccc(Oc2ccc([OH+]C)cc2)c1.COc1cccc(S)c1
InChIInChI=1S/C14H14O3.C7H8OS/c1-15-11-6-8-12(9-7-11)17-14-5-3-4-13(10-14)16-2;1-8-6-3-2-4-7(9)5-6/h3-10H,1-2H3;2-5,9H,1H3/p+1
InChIKeyZEOPPRQFWIDPMZ-UHFFFAOYSA-O
MW371.48 g/mol
LogP5.34
Rot. Bonds5

About 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium

3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium (PubChem CID 144560977) has the molecular formula C21H23O4S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium.

Molecular Properties

Compound Name3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium
PubChem CID144560977
Molecular FormulaC21H23O4S+
Molecular Weight371.48 g/mol
Exact Mass371.13
IUPAC Name3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium
SMILESCOc1cccc(Oc2ccc([OH+]C)cc2)c1.COc1cccc(S)c1
InChIInChI=1S/C14H14O3.C7H8OS/c1-15-11-6-8-12(9-7-11)17-14-5-3-4-13(10-14)16-2;1-8-6-3-2-4-7(9)5-6/h3-10H,1-2H3;2-5,9H,1H3/p+1
InChIKeyZEOPPRQFWIDPMZ-UHFFFAOYSA-O
XLogP5.34
TPSA40.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
CID 170780606
ethane;3-methoxybenzenethiol;methoxymethane
CID 91142132
1,3-bis(4-methoxyphenoxy)benzene
CID 629519
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
CID 170780586
azane;1,3-dimethoxybenzene
CID 70210283
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
CID 172849383
CID 172849383
1-[4-(3-methoxyphenoxy)phenyl]ethanol
CID 43506404
4-(3-methoxyphenoxy)benzenesulfonyl chloride
CID 18071781

Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium?
The IUPAC name of 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium (CID 144560977) is 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium.
What is the SMILES notation for 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium?
The canonical SMILES for 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium is COc1cccc(Oc2ccc([OH+]C)cc2)c1.COc1cccc(S)c1.
What is the InChIKey of 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium?
The InChIKey is ZEOPPRQFWIDPMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14O3.C7H8OS/c1-15-11-6-8-12(9-7-11)17-14-5-3-4-13(10-14)16-2;1-8-6-3-2-4-7(9)5-6/h3-10H,1-2H3;2-5,9H,1H3/p+1.
What are the key properties of 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium?
3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium has a molecular weight of 371.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium is sourced from PubChem (CID 144560977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).