(3R,5R)-3,5-dibenzylthiolan-2-one

C18H18OS — CID 129383083

IUPAC(3R,5R)-3,5-dibenzylthiolan-2-one
SMILESO=C1S[C@@H](Cc2ccccc2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C18H18OS/c19-18-16(11-14-7-3-1-4-8-14)13-17(20-18)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyBJPIGVRUKVDEOC-SJORKVTESA-N
MW282.41 g/mol
LogP4.12
Rot. Bonds4

About (3R,5R)-3,5-dibenzylthiolan-2-one

(3R,5R)-3,5-dibenzylthiolan-2-one (PubChem CID 129383083) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (3R,5R)-3,5-dibenzylthiolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3,5-dibenzylthiolan-2-one
PubChem CID129383083
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name(3R,5R)-3,5-dibenzylthiolan-2-one
SMILESO=C1S[C@@H](Cc2ccccc2)C[C@H]1Cc1ccccc1
InChIInChI=1S/C18H18OS/c19-18-16(11-14-7-3-1-4-8-14)13-17(20-18)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyBJPIGVRUKVDEOC-SJORKVTESA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dibenzylthiolan-2-one?
The IUPAC name of (3R,5R)-3,5-dibenzylthiolan-2-one (CID 129383083) is (3R,5R)-3,5-dibenzylthiolan-2-one.
What is the SMILES notation for (3R,5R)-3,5-dibenzylthiolan-2-one?
The canonical SMILES for (3R,5R)-3,5-dibenzylthiolan-2-one is O=C1S[C@@H](Cc2ccccc2)C[C@H]1Cc1ccccc1.
What is the InChIKey of (3R,5R)-3,5-dibenzylthiolan-2-one?
The InChIKey is BJPIGVRUKVDEOC-SJORKVTESA-N. The full InChI is InChI=1S/C18H18OS/c19-18-16(11-14-7-3-1-4-8-14)13-17(20-18)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1.
What are the key properties of (3R,5R)-3,5-dibenzylthiolan-2-one?
(3R,5R)-3,5-dibenzylthiolan-2-one has a molecular weight of 282.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dibenzylthiolan-2-one is sourced from PubChem (CID 129383083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).