(2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane

C19H22OS — CID 85090288

IUPAC(2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane
SMILESCCc1ccccc1S[C@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C19H22OS/c1-2-15-9-6-7-12-17(15)21-18-13-8-14-20-19(18)16-10-4-3-5-11-16/h3-7,9-12,18-19H,2,8,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyCOEJGEQLNBROLN-RBUKOAKNSA-N
MW298.45 g/mol
LogP5.26
Rot. Bonds4

About (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane

(2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane (PubChem CID 85090288) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane.

Molecular Properties

Compound Name(2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane
PubChem CID85090288
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name(2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane
SMILESCCc1ccccc1S[C@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C19H22OS/c1-2-15-9-6-7-12-17(15)21-18-13-8-14-20-19(18)16-10-4-3-5-11-16/h3-7,9-12,18-19H,2,8,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyCOEJGEQLNBROLN-RBUKOAKNSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane?
The IUPAC name of (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane (CID 85090288) is (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane.
What is the SMILES notation for (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane?
The canonical SMILES for (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane is CCc1ccccc1S[C@H]1CCCO[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane?
The InChIKey is COEJGEQLNBROLN-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H22OS/c1-2-15-9-6-7-12-17(15)21-18-13-8-14-20-19(18)16-10-4-3-5-11-16/h3-7,9-12,18-19H,2,8,13-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane?
(2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane has a molecular weight of 298.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-ethylphenyl)sulfanyl-2-phenyloxane is sourced from PubChem (CID 85090288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).