1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol

C21H19F2NOS — CID 102454941

IUPAC1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C(c1cccc(F)c1F)N1CCSCC1
InChIInChI=1S/C21H19F2NOS/c22-17-7-3-6-16(20(17)23)21(24-10-12-26-13-11-24)19-15-5-2-1-4-14(15)8-9-18(19)25/h1-9,21,25H,10-13H2
InChIKeyKTURQRLQFGLYAY-UHFFFAOYSA-N
MW371.45 g/mol
LogP4.96
Rot. Bonds3

About 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol

1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol (PubChem CID 102454941) has the molecular formula C21H19F2NOS and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol
PubChem CID102454941
Molecular FormulaC21H19F2NOS
Molecular Weight371.45 g/mol
Exact Mass371.12
IUPAC Name1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C(c1cccc(F)c1F)N1CCSCC1
InChIInChI=1S/C21H19F2NOS/c22-17-7-3-6-16(20(17)23)21(24-10-12-26-13-11-24)19-15-5-2-1-4-14(15)8-9-18(19)25/h1-9,21,25H,10-13H2
InChIKeyKTURQRLQFGLYAY-UHFFFAOYSA-N
XLogP4.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromophenyl)-pyrrolidin-1-ylmethyl]naphthalen-2-ol
CID 135025792
7-methoxy-1-[naphthalen-1-yl(piperidin-1-yl)methyl]naphthalen-2-ol
CID 127028202
1-[(S)-morpholin-4-yl(phenyl)methyl]naphthalen-2-ol
CID 747708
1-[bromo-(2,3-difluorophenyl)methyl]-2-methylnaphthalene
CID 81430617
1-[(R)-(4-bromophenyl)-morpholin-4-ylmethyl]naphthalen-2-ol
CID 139082928
4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile
CID 91273590
1-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]naphthalen-2-ol
CID 45378573
1-[(5-methylfuran-2-yl)-morpholin-4-ylmethyl]naphthalen-2-ol
CID 18775206
1-fluoronaphthalen-2-ol
CID 11094948
1-[(R)-amino(thiophen-2-yl)methyl]naphthalen-2-ol
CID 171232072
1-[(1R)-1-piperazin-1-ylethyl]naphthalen-2-ol;dihydrochloride
CID 171294389
6-bromo-1-[(2-bromophenyl)-morpholin-4-ylmethyl]naphthalen-2-ol
CID 135025274

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol (CID 102454941) is 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol is Oc1ccc2ccccc2c1C(c1cccc(F)c1F)N1CCSCC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol?
The InChIKey is KTURQRLQFGLYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NOS/c22-17-7-3-6-16(20(17)23)21(24-10-12-26-13-11-24)19-15-5-2-1-4-14(15)8-9-18(19)25/h1-9,21,25H,10-13H2.
What are the key properties of 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol?
1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol has a molecular weight of 371.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)-thiomorpholin-4-ylmethyl]naphthalen-2-ol is sourced from PubChem (CID 102454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).