bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone

C39H32N2OS2 — CID 150117431

IUPACbis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone
SMILESNCc1ccc(Sc2ccccc2-c2ccc(C(=O)c3ccc(-c4ccccc4Sc4ccc(CN)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H32N2OS2/c40-25-27-9-21-33(22-10-27)43-37-7-3-1-5-35(37)29-13-17-31(18-14-29)39(42)32-19-15-30(16-20-32)36-6-2-4-8-38(36)44-34-23-11-28(26-41)12-24-34/h1-24H,25-26,40-41H2
InChIKeyDYNSMBHJXNIIMU-UHFFFAOYSA-N
MW608.83 g/mol
LogP9.47
Rot. Bonds10

About bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone

bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone (PubChem CID 150117431) has the molecular formula C39H32N2OS2 and a molecular weight of 608.83 g/mol. Its IUPAC name is bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone
PubChem CID150117431
Molecular FormulaC39H32N2OS2
Molecular Weight608.83 g/mol
Exact Mass608.20
IUPAC Namebis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone
SMILESNCc1ccc(Sc2ccccc2-c2ccc(C(=O)c3ccc(-c4ccccc4Sc4ccc(CN)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H32N2OS2/c40-25-27-9-21-33(22-10-27)43-37-7-3-1-5-35(37)29-13-17-31(18-14-29)39(42)32-19-15-30(16-20-32)36-6-2-4-8-38(36)44-34-23-11-28(26-41)12-24-34/h1-24H,25-26,40-41H2
InChIKeyDYNSMBHJXNIIMU-UHFFFAOYSA-N
XLogP9.47
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone?
The IUPAC name of bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone (CID 150117431) is bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone.
What is the SMILES notation for bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone?
The canonical SMILES for bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone is NCc1ccc(Sc2ccccc2-c2ccc(C(=O)c3ccc(-c4ccccc4Sc4ccc(CN)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone?
The InChIKey is DYNSMBHJXNIIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2OS2/c40-25-27-9-21-33(22-10-27)43-37-7-3-1-5-35(37)29-13-17-31(18-14-29)39(42)32-19-15-30(16-20-32)36-6-2-4-8-38(36)44-34-23-11-28(26-41)12-24-34/h1-24H,25-26,40-41H2.
What are the key properties of bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone?
bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone has a molecular weight of 608.83 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-[4-(aminomethyl)phenyl]sulfanylphenyl]phenyl]methanone is sourced from PubChem (CID 150117431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).