(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid

C20H23Cl2NO2S — CID 87085693

IUPAC(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid
SMILESO=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.[H]/N=S(\O)C(C)(C)C
InChIInChI=1S/C16H12Cl2O.C4H11NOS/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;1-4(2,3)7(5)6/h1-5,7,9,11H,6,8H2;1-3H3,(H2,5,6)/t11-;/m0./s1
InChIKeyQPPIQNKUWANDEG-MERQFXBCSA-N
MW412.38 g/mol
LogP6.74
Rot. Bonds1

About (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid

(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid (PubChem CID 87085693) has the molecular formula C20H23Cl2NO2S and a molecular weight of 412.38 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid
PubChem CID87085693
Molecular FormulaC20H23Cl2NO2S
Molecular Weight412.38 g/mol
Exact Mass411.08
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid
SMILESO=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.[H]/N=S(\O)C(C)(C)C
InChIInChI=1S/C16H12Cl2O.C4H11NOS/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;1-4(2,3)7(5)6/h1-5,7,9,11H,6,8H2;1-3H3,(H2,5,6)/t11-;/m0./s1
InChIKeyQPPIQNKUWANDEG-MERQFXBCSA-N
XLogP6.74
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid?
The IUPAC name of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid (CID 87085693) is (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid.
What is the SMILES notation for (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid is O=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.[H]/N=S(\O)C(C)(C)C.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid?
The InChIKey is QPPIQNKUWANDEG-MERQFXBCSA-N. The full InChI is InChI=1S/C16H12Cl2O.C4H11NOS/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;1-4(2,3)7(5)6/h1-5,7,9,11H,6,8H2;1-3H3,(H2,5,6)/t11-;/m0./s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid?
(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid has a molecular weight of 412.38 g/mol, XLogP of 6.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one;2-methylpropane-2-sulfinimidic acid is sourced from PubChem (CID 87085693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).