[4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane

C19H23NO3S — CID 123741983

IUPAC[4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane
SMILESCS(O)(O)c1ccc(-c2ccc(OCC3C4CNCC43)cc2)cc1
InChIInChI=1S/C19H23NO3S/c1-24(21,22)16-8-4-14(5-9-16)13-2-6-15(7-3-13)23-12-19-17-10-20-11-18(17)19/h2-9,17-22H,10-12H2,1H3
InChIKeyUBMISEHMSNISTN-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.94
Rot. Bonds5

About [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane

[4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane (PubChem CID 123741983) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane.

Molecular Properties

Compound Name[4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane
PubChem CID123741983
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name[4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane
SMILESCS(O)(O)c1ccc(-c2ccc(OCC3C4CNCC43)cc2)cc1
InChIInChI=1S/C19H23NO3S/c1-24(21,22)16-8-4-14(5-9-16)13-2-6-15(7-3-13)23-12-19-17-10-20-11-18(17)19/h2-9,17-22H,10-12H2,1H3
InChIKeyUBMISEHMSNISTN-UHFFFAOYSA-N
XLogP3.94
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane?
The IUPAC name of [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane (CID 123741983) is [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane.
What is the SMILES notation for [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane?
The canonical SMILES for [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane is CS(O)(O)c1ccc(-c2ccc(OCC3C4CNCC43)cc2)cc1.
What is the InChIKey of [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane?
The InChIKey is UBMISEHMSNISTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-24(21,22)16-8-4-14(5-9-16)13-2-6-15(7-3-13)23-12-19-17-10-20-11-18(17)19/h2-9,17-22H,10-12H2,1H3.
What are the key properties of [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane?
[4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane has a molecular weight of 345.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-azabicyclo[3.1.0]hexan-6-ylmethoxy)phenyl]phenyl]-dihydroxy-methyl-λ4-sulfane is sourced from PubChem (CID 123741983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).