7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene

C14H20O3S — CID 58500351

IUPAC7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene
SMILES[2H][13C]([2H])(C)S(=O)c1cc2c(c(OC)c1OC)CCCC2
InChIInChI=1S/C14H20O3S/c1-4-18(15)12-9-10-7-5-6-8-11(10)13(16-2)14(12)17-3/h9H,4-8H2,1-3H3/i4+1D2
InChIKeyHKYXMAZFVCEPID-RCZUCQLYSA-N
MW271.38 g/mol
LogP2.71
Rot. Bonds4

About 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene

7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 58500351) has the molecular formula C14H20O3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID58500351
Molecular FormulaC14H20O3S
Molecular Weight271.38 g/mol
Exact Mass271.13
IUPAC Name7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene
SMILES[2H][13C]([2H])(C)S(=O)c1cc2c(c(OC)c1OC)CCCC2
InChIInChI=1S/C14H20O3S/c1-4-18(15)12-9-10-7-5-6-8-11(10)13(16-2)14(12)17-3/h9H,4-8H2,1-3H3/i4+1D2
InChIKeyHKYXMAZFVCEPID-RCZUCQLYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene (CID 58500351) is 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene is [2H][13C]([2H])(C)S(=O)c1cc2c(c(OC)c1OC)CCCC2.
What is the InChIKey of 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is HKYXMAZFVCEPID-RCZUCQLYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-18(15)12-9-10-7-5-6-8-11(10)13(16-2)14(12)17-3/h9H,4-8H2,1-3H3/i4+1D2.
What are the key properties of 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene?
7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 271.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-dideuterio(113C)ethylsulfinyl)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58500351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).