6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene

C13H18O2S — CID 146030545

IUPAC6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene
SMILES[1H][C@@]([2H])(C)S(=O)c1cc2c(cc1OC)CCCC2
InChIInChI=1S/C13H18O2S/c1-3-16(14)13-9-11-7-5-4-6-10(11)8-12(13)15-2/h8-9H,3-7H2,1-2H3/i3DH/t3-,16?/m1/s1
InChIKeyJVUNXXPTFGSUSW-DWKQLRETSA-N
MW239.36 g/mol
LogP2.70
Rot. Bonds3

About 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene

6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 146030545) has the molecular formula C13H18O2S and a molecular weight of 239.36 g/mol. Its IUPAC name is 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID146030545
Molecular FormulaC13H18O2S
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene
SMILES[1H][C@@]([2H])(C)S(=O)c1cc2c(cc1OC)CCCC2
InChIInChI=1S/C13H18O2S/c1-3-16(14)13-9-11-7-5-4-6-10(11)8-12(13)15-2/h8-9H,3-7H2,1-2H3/i3DH/t3-,16?/m1/s1
InChIKeyJVUNXXPTFGSUSW-DWKQLRETSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene (CID 146030545) is 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene is [1H][C@@]([2H])(C)S(=O)c1cc2c(cc1OC)CCCC2.
What is the InChIKey of 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JVUNXXPTFGSUSW-DWKQLRETSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-16(14)13-9-11-7-5-4-6-10(11)8-12(13)15-2/h8-9H,3-7H2,1-2H3/i3DH/t3-,16?/m1/s1.
What are the key properties of 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene?
6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 239.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-deuterio-1-protioethyl]sulfinyl-7-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 146030545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).