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

C15H20O3S — CID 55243248

IUPAC1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol
SMILESO=S1(=O)CCC(O)(CC2CCCc3ccccc32)C1
InChIInChI=1S/C15H20O3S/c16-15(8-9-19(17,18)11-15)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,13,16H,3,5-6,8-11H2
InChIKeySGHDHUAOQXAAEW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.05
Rot. Bonds2

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

1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol (PubChem CID 55243248) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol
PubChem CID55243248
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol
SMILESO=S1(=O)CCC(O)(CC2CCCc3ccccc32)C1
InChIInChI=1S/C15H20O3S/c16-15(8-9-19(17,18)11-15)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,13,16H,3,5-6,8-11H2
InChIKeySGHDHUAOQXAAEW-UHFFFAOYSA-N
XLogP2.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
CID 115337961
3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 63772132
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclopentan-1-amine
CID 63772469
4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol
CID 122133307
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-2,3-dihydroinden-1-ol
CID 63772638
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cycloheptan-1-amine
CID 55243443
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-6,7-dihydro-5H-1-benzofuran-4-ol
CID 115467078
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048
1-amino-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxamide
CID 119291485
2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane
CID 79117995
1-(iodomethyl)-1,2,3,4-tetrahydronaphthalene
CID 2763030

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol (CID 55243248) is 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol is O=S1(=O)CCC(O)(CC2CCCc3ccccc32)C1.
What is the InChIKey of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol?
The InChIKey is SGHDHUAOQXAAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c16-15(8-9-19(17,18)11-15)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,13,16H,3,5-6,8-11H2.
What are the key properties of 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol?
1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol has a molecular weight of 280.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolan-3-ol is sourced from PubChem (CID 55243248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).