(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane

C11H12O2S2 — CID 24751388

IUPAC(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane
SMILESC[C@@]12OO[C@]1(c1ccccc1)SCCS2
InChIInChI=1S/C11H12O2S2/c1-10-11(13-12-10,15-8-7-14-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeySRHALGWZYYPLKY-WDEREUQCSA-N
MW240.35 g/mol
LogP3.00
Rot. Bonds1

About (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane

(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane (PubChem CID 24751388) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane
PubChem CID24751388
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane
SMILESC[C@@]12OO[C@]1(c1ccccc1)SCCS2
InChIInChI=1S/C11H12O2S2/c1-10-11(13-12-10,15-8-7-14-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeySRHALGWZYYPLKY-WDEREUQCSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane 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

methane;(1-methylcyclopentyl)benzene
CID 143499824
3,3,7-trimethyl-7-phenyldioxepane
CID 12716602
11,11-dimethyl-1,8-diphenyl-9,10-dioxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 12742317
(2S)-2-methyl-2-phenyloxirane
CID 11629614
trimethyl-(2-phenyl-1,3-oxathian-2-yl)silane
CID 100961605
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
(2R,5R)-2,5-dimethyl-2,5-diphenyl-1,4-dioxane
CID 1203325
methanimine;(1-methylcyclopropyl)benzene
CID 163372964
2-iodo-2-phenyl-1,3-oxathiane
CID 129226100
2,2,4,4-tetramethyl-1,5-diphenyl-8-oxa-6,7-diselenabicyclo[3.2.1]octane
CID 14959257
CID 102302966
CID 102302966
(1,3,3-triphenylcyclobutyl)benzene
CID 101271353

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane?
The IUPAC name of (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane (CID 24751388) is (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane.
What is the SMILES notation for (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane?
The canonical SMILES for (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane is C[C@@]12OO[C@]1(c1ccccc1)SCCS2.
What is the InChIKey of (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane?
The InChIKey is SRHALGWZYYPLKY-WDEREUQCSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-10-11(13-12-10,15-8-7-14-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane?
(1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane has a molecular weight of 240.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-methyl-6-phenyl-7,8-dioxa-2,5-dithiabicyclo[4.2.0]octane is sourced from PubChem (CID 24751388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).