(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

C25H24O2S — CID 66559400

IUPAC(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@H](SCc2ccccc2)[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C25H24O2S/c1-27-21-14-11-20(12-15-21)25(28-17-18-7-3-2-4-8-18)23-16-13-19-9-5-6-10-22(19)24(23)26/h2-12,14-15,23,25H,13,16-17H2,1H3/t23-,25+/m1/s1
InChIKeyRHXJHPVWOBJKBE-NOZRDPDXSA-N
MW388.53 g/mol
LogP6.11
Rot. Bonds6

About (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 66559400) has the molecular formula C25H24O2S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID66559400
Molecular FormulaC25H24O2S
Molecular Weight388.53 g/mol
Exact Mass388.15
IUPAC Name(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc([C@H](SCc2ccccc2)[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C25H24O2S/c1-27-21-14-11-20(12-15-21)25(28-17-18-7-3-2-4-8-18)23-16-13-19-9-5-6-10-22(19)24(23)26/h2-12,14-15,23,25H,13,16-17H2,1H3/t23-,25+/m1/s1
InChIKeyRHXJHPVWOBJKBE-NOZRDPDXSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 66559400) is (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is COc1ccc([C@H](SCc2ccccc2)[C@@H]2CCc3ccccc3C2=O)cc1.
What is the InChIKey of (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RHXJHPVWOBJKBE-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H24O2S/c1-27-21-14-11-20(12-15-21)25(28-17-18-7-3-2-4-8-18)23-16-13-19-9-5-6-10-22(19)24(23)26/h2-12,14-15,23,25H,13,16-17H2,1H3/t23-,25+/m1/s1.
What are the key properties of (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 388.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 66559400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).