2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane

C18H20OS — CID 164898628

IUPAC2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane
SMILESC[C@H](Sc1ccccc1)C1(c2ccccc2)OC1(C)C
InChIInChI=1S/C18H20OS/c1-14(20-16-12-8-5-9-13-16)18(17(2,3)19-18)15-10-6-4-7-11-15/h4-14H,1-3H3/t14-,18?/m0/s1
InChIKeyULYGZATWNMQOJS-PIVQAISJSA-N
MW284.42 g/mol
LogP4.87
Rot. Bonds4

About 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane

2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane (PubChem CID 164898628) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane
PubChem CID164898628
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane
SMILESC[C@H](Sc1ccccc1)C1(c2ccccc2)OC1(C)C
InChIInChI=1S/C18H20OS/c1-14(20-16-12-8-5-9-13-16)18(17(2,3)19-18)15-10-6-4-7-11-15/h4-14H,1-3H3/t14-,18?/m0/s1
InChIKeyULYGZATWNMQOJS-PIVQAISJSA-N
XLogP4.87
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane (CID 164898628) is 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane is C[C@H](Sc1ccccc1)C1(c2ccccc2)OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane?
The InChIKey is ULYGZATWNMQOJS-PIVQAISJSA-N. The full InChI is InChI=1S/C18H20OS/c1-14(20-16-12-8-5-9-13-16)18(17(2,3)19-18)15-10-6-4-7-11-15/h4-14H,1-3H3/t14-,18?/m0/s1.
What are the key properties of 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane?
2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane has a molecular weight of 284.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane is sourced from PubChem (CID 164898628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).