9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate

C20H34N2O2S — CID 171565639

IUPAC9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate
SMILESCC(C)N1CCC2(CCN(Cc3cccc(S(C)=O)c3)CC2)CC1.O
InChIInChI=1S/C20H32N2OS.H2O/c1-17(2)22-13-9-20(10-14-22)7-11-21(12-8-20)16-18-5-4-6-19(15-18)24(3)23;/h4-6,15,17H,7-14,16H2,1-3H3;1H2
InChIKeyZEFIWWMEVBBBGY-UHFFFAOYSA-N
MW366.57 g/mol
LogP2.69
Rot. Bonds4

About 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate

9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate (PubChem CID 171565639) has the molecular formula C20H34N2O2S and a molecular weight of 366.57 g/mol. Its IUPAC name is 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate.

Molecular Properties

Compound Name9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate
PubChem CID171565639
Molecular FormulaC20H34N2O2S
Molecular Weight366.57 g/mol
Exact Mass366.23
IUPAC Name9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate
SMILESCC(C)N1CCC2(CCN(Cc3cccc(S(C)=O)c3)CC2)CC1.O
InChIInChI=1S/C20H32N2OS.H2O/c1-17(2)22-13-9-20(10-14-22)7-11-21(12-8-20)16-18-5-4-6-19(15-18)24(3)23;/h4-6,15,17H,7-14,16H2,1-3H3;1H2
InChIKeyZEFIWWMEVBBBGY-UHFFFAOYSA-N
XLogP2.69
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate?
The IUPAC name of 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate (CID 171565639) is 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate.
What is the SMILES notation for 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate?
The canonical SMILES for 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate is CC(C)N1CCC2(CCN(Cc3cccc(S(C)=O)c3)CC2)CC1.O.
What is the InChIKey of 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate?
The InChIKey is ZEFIWWMEVBBBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS.H2O/c1-17(2)22-13-9-20(10-14-22)7-11-21(12-8-20)16-18-5-4-6-19(15-18)24(3)23;/h4-6,15,17H,7-14,16H2,1-3H3;1H2.
What are the key properties of 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate?
9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate has a molecular weight of 366.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-methylsulfinylphenyl)methyl]-3-propan-2-yl-3,9-diazaspiro[5.5]undecane;hydrate is sourced from PubChem (CID 171565639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).