(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane

C21H26O2S — CID 134930830

IUPAC(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane
SMILESC[C@@]1(CSc2ccccc2)OCCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H26O2S/c1-21(17-24-19-12-6-3-7-13-19)20(14-8-9-15-23-21)22-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-17H2,1H3/t20-,21-/m0/s1
InChIKeyNDHQBGYAPTUEAD-SFTDATJTSA-N
MW342.50 g/mol
LogP5.32
Rot. Bonds6

About (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane

(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane (PubChem CID 134930830) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane
PubChem CID134930830
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane
SMILESC[C@@]1(CSc2ccccc2)OCCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H26O2S/c1-21(17-24-19-12-6-3-7-13-19)20(14-8-9-15-23-21)22-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-17H2,1H3/t20-,21-/m0/s1
InChIKeyNDHQBGYAPTUEAD-SFTDATJTSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane?
The IUPAC name of (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane (CID 134930830) is (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane.
What is the SMILES notation for (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane?
The canonical SMILES for (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane is C[C@@]1(CSc2ccccc2)OCCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane?
The InChIKey is NDHQBGYAPTUEAD-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26O2S/c1-21(17-24-19-12-6-3-7-13-19)20(14-8-9-15-23-21)22-16-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-17H2,1H3/t20-,21-/m0/s1.
What are the key properties of (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane?
(2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane has a molecular weight of 342.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-phenylmethoxy-2-(phenylsulfanylmethyl)oxepane is sourced from PubChem (CID 134930830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).