1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol

C16H19NO3S — CID 43615080

IUPAC1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol
SMILESO=S1(=O)CCC(NCc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C16H19NO3S/c18-16-6-5-12-3-1-2-4-14(12)15(16)11-17-13-7-9-21(19,20)10-8-13/h1-6,13,17-18H,7-11H2
InChIKeyZGNBMMBXGGGBFV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.21
Rot. Bonds3

About 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol

1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol (PubChem CID 43615080) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol
PubChem CID43615080
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol
SMILESO=S1(=O)CCC(NCc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C16H19NO3S/c18-16-6-5-12-3-1-2-4-14(12)15(16)11-17-13-7-9-21(19,20)10-8-13/h1-6,13,17-18H,7-11H2
InChIKeyZGNBMMBXGGGBFV-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol (CID 43615080) is 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol is O=S1(=O)CCC(NCc2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol?
The InChIKey is ZGNBMMBXGGGBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-16-6-5-12-3-1-2-4-14(12)15(16)11-17-13-7-9-21(19,20)10-8-13/h1-6,13,17-18H,7-11H2.
What are the key properties of 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol?
1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol has a molecular weight of 305.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol is sourced from PubChem (CID 43615080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).