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

C18H20OS — CID 85090300

IUPAC(2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane
SMILESCc1ccccc1S[C@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C18H20OS/c1-14-8-5-6-11-16(14)20-17-12-7-13-19-18(17)15-9-3-2-4-10-15/h2-6,8-11,17-18H,7,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyFKNJWJGSDDBORT-ZWKOTPCHSA-N
MW284.42 g/mol
LogP5.01
Rot. Bonds3

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

(2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane (PubChem CID 85090300) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane.

Molecular Properties

Compound Name(2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane
PubChem CID85090300
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name(2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane
SMILESCc1ccccc1S[C@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C18H20OS/c1-14-8-5-6-11-16(14)20-17-12-7-13-19-18(17)15-9-3-2-4-10-15/h2-6,8-11,17-18H,7,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyFKNJWJGSDDBORT-ZWKOTPCHSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.01
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-methylphenyl)sulfanyl-2-phenyloxane?
The IUPAC name of (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane (CID 85090300) is (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane.
What is the SMILES notation for (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane?
The canonical SMILES for (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane is Cc1ccccc1S[C@H]1CCCO[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane?
The InChIKey is FKNJWJGSDDBORT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H20OS/c1-14-8-5-6-11-16(14)20-17-12-7-13-19-18(17)15-9-3-2-4-10-15/h2-6,8-11,17-18H,7,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane?
(2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane has a molecular weight of 284.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-methylphenyl)sulfanyl-2-phenyloxane is sourced from PubChem (CID 85090300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).