1,3-bis(4-methoxyphenyl)propane-1,2-dithiol

C17H20O2S2 — CID 159169861

IUPAC1,3-bis(4-methoxyphenyl)propane-1,2-dithiol
SMILESCOc1ccc(CC(S)C(S)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H20O2S2/c1-18-14-7-3-12(4-8-14)11-16(20)17(21)13-5-9-15(19-2)10-6-13/h3-10,16-17,20-21H,11H2,1-2H3
InChIKeyKLNVTIGDFFJEEY-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.22
Rot. Bonds6

About 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol

1,3-bis(4-methoxyphenyl)propane-1,2-dithiol (PubChem CID 159169861) has the molecular formula C17H20O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)propane-1,2-dithiol
PubChem CID159169861
Molecular FormulaC17H20O2S2
Molecular Weight320.48 g/mol
Exact Mass320.09
IUPAC Name1,3-bis(4-methoxyphenyl)propane-1,2-dithiol
SMILESCOc1ccc(CC(S)C(S)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H20O2S2/c1-18-14-7-3-12(4-8-14)11-16(20)17(21)13-5-9-15(19-2)10-6-13/h3-10,16-17,20-21H,11H2,1-2H3
InChIKeyKLNVTIGDFFJEEY-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
(4-methoxyphenyl)methanedithiol
CID 19893185
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-(4-iodophenyl)-2-(4-methoxyphenyl)ethanol
CID 55149346
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
1,4-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
CID 141467393
1-(4-methoxyphenyl)-N-methyl-1-[4-(2-methylpropyl)phenyl]methanamine
CID 43480574
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 43481478

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol?
The IUPAC name of 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol (CID 159169861) is 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol is COc1ccc(CC(S)C(S)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol?
The InChIKey is KLNVTIGDFFJEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S2/c1-18-14-7-3-12(4-8-14)11-16(20)17(21)13-5-9-15(19-2)10-6-13/h3-10,16-17,20-21H,11H2,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol?
1,3-bis(4-methoxyphenyl)propane-1,2-dithiol has a molecular weight of 320.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)propane-1,2-dithiol is sourced from PubChem (CID 159169861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).