[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

C18H18O2S — CID 56958393

IUPAC[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1c2ccccc2CC[C@@H]1Sc1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(19)20-18-16-10-6-5-7-14(16)11-12-17(18)21-15-8-3-2-4-9-15/h2-10,17-18H,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyUHMXBWOQFLKGQI-ZWKOTPCHSA-N
MW298.41 g/mol
LogP4.40
Rot. Bonds3

About [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (PubChem CID 56958393) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
PubChem CID56958393
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1c2ccccc2CC[C@@H]1Sc1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(19)20-18-16-10-6-5-7-14(16)11-12-17(18)21-15-8-3-2-4-9-15/h2-10,17-18H,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyUHMXBWOQFLKGQI-ZWKOTPCHSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (CID 56958393) is [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1c2ccccc2CC[C@@H]1Sc1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is UHMXBWOQFLKGQI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13(19)20-18-16-10-6-5-7-14(16)11-12-17(18)21-15-8-3-2-4-9-15/h2-10,17-18H,11-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 298.41 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 56958393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).