(2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane

C15H22O2S2 — CID 135033377

IUPAC(2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane
SMILESCC(C)S(=O)c1ccccc1CS[C@H]1CCCCO1
InChIInChI=1S/C15H22O2S2/c1-12(2)19(16)14-8-4-3-7-13(14)11-18-15-9-5-6-10-17-15/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/t15-,19?/m0/s1
InChIKeyCJFKNMSXRGPFOE-FUKCDUGKSA-N
MW298.47 g/mol
LogP3.96
Rot. Bonds5

About (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane

(2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane (PubChem CID 135033377) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane.

Molecular Properties

Compound Name(2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane
PubChem CID135033377
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane
SMILESCC(C)S(=O)c1ccccc1CS[C@H]1CCCCO1
InChIInChI=1S/C15H22O2S2/c1-12(2)19(16)14-8-4-3-7-13(14)11-18-15-9-5-6-10-17-15/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/t15-,19?/m0/s1
InChIKeyCJFKNMSXRGPFOE-FUKCDUGKSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane?
The IUPAC name of (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane (CID 135033377) is (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane.
What is the SMILES notation for (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane?
The canonical SMILES for (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane is CC(C)S(=O)c1ccccc1CS[C@H]1CCCCO1.
What is the InChIKey of (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane?
The InChIKey is CJFKNMSXRGPFOE-FUKCDUGKSA-N. The full InChI is InChI=1S/C15H22O2S2/c1-12(2)19(16)14-8-4-3-7-13(14)11-18-15-9-5-6-10-17-15/h3-4,7-8,12,15H,5-6,9-11H2,1-2H3/t15-,19?/m0/s1.
What are the key properties of (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane?
(2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane has a molecular weight of 298.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-propan-2-ylsulfinylphenyl)methylsulfanyl]oxane is sourced from PubChem (CID 135033377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).