(5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one

C14H18O2S — CID 131864004

IUPAC(5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one
SMILESCC(C)[C@@H]1OCSC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C14H18O2S/c1-10(2)13-12(14(15)17-9-16-13)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUDHGXKYORDBILX-STQMWFEESA-N
MW250.36 g/mol
LogP3.12
Rot. Bonds3

About (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one

(5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one (PubChem CID 131864004) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one.

Molecular Properties

Compound Name(5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one
PubChem CID131864004
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one
SMILESCC(C)[C@@H]1OCSC(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C14H18O2S/c1-10(2)13-12(14(15)17-9-16-13)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUDHGXKYORDBILX-STQMWFEESA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
ethane;(3S,6R,9S,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 131676364
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
(4S)-4-benzyl-3-[(1S)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924962
5-methyl-5-(phenylmethoxymethyl)-2-propan-2-yl-1,3-dioxane
CID 18977333
(4R)-4-benzyl-3-[(1R)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924961
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidin-2-one
CID 170024134
(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70629602
(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 11830917
(3S,5S)-3-benzyl-5-methylthiolan-2-one
CID 71408438
3-benzyl-5-methylthiolan-2-one
CID 13249649

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one?
The IUPAC name of (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one (CID 131864004) is (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one.
What is the SMILES notation for (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one?
The canonical SMILES for (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one is CC(C)[C@@H]1OCSC(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one?
The InChIKey is UDHGXKYORDBILX-STQMWFEESA-N. The full InChI is InChI=1S/C14H18O2S/c1-10(2)13-12(14(15)17-9-16-13)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one?
(5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one has a molecular weight of 250.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-benzyl-6-propan-2-yl-1,3-oxathian-4-one is sourced from PubChem (CID 131864004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).