1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol

C14H19NO3S — CID 55024632

IUPAC1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NC2CCc3ccccc3C2)C1
InChIInChI=1S/C14H19NO3S/c16-14-9-19(17,18)8-13(14)15-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12-16H,5-9H2
InChIKeyOHKRHNAIZCYAQZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.29
Rot. Bonds2

About 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol

1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol (PubChem CID 55024632) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol
PubChem CID55024632
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NC2CCc3ccccc3C2)C1
InChIInChI=1S/C14H19NO3S/c16-14-9-19(17,18)8-13(14)15-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12-16H,5-9H2
InChIKeyOHKRHNAIZCYAQZ-UHFFFAOYSA-N
XLogP0.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol (CID 55024632) is 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol is O=S1(=O)CC(O)C(NC2CCc3ccccc3C2)C1.
What is the InChIKey of 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol?
The InChIKey is OHKRHNAIZCYAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14-9-19(17,18)8-13(14)15-12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12-16H,5-9H2.
What are the key properties of 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol?
1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol has a molecular weight of 281.38 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)thiolan-3-ol is sourced from PubChem (CID 55024632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).