(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one

C18H17NOS — CID 101116599

IUPAC(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
SMILESCC1S[C@]2(c3ccccc3)N(c3ccccc3)C(=O)[C@]12C
InChIInChI=1S/C18H17NOS/c1-13-17(2)16(20)19(15-11-7-4-8-12-15)18(17,21-13)14-9-5-3-6-10-14/h3-13H,1-2H3/t13?,17-,18-/m0/s1
InChIKeyFKSCLWKZYWTIJX-RHGDZWTLSA-N
MW295.41 g/mol
LogP4.03
Rot. Bonds2

About (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one

(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one (PubChem CID 101116599) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one.

Molecular Properties

Compound Name(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
PubChem CID101116599
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one
SMILESCC1S[C@]2(c3ccccc3)N(c3ccccc3)C(=O)[C@]12C
InChIInChI=1S/C18H17NOS/c1-13-17(2)16(20)19(15-11-7-4-8-12-15)18(17,21-13)14-9-5-3-6-10-14/h3-13H,1-2H3/t13?,17-,18-/m0/s1
InChIKeyFKSCLWKZYWTIJX-RHGDZWTLSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one with MolForge

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Related Compounds

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3-ethyl-4-methyl-1,4-diphenylazetidin-2-one
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ethane;3,5,5-trimethyl-1-phenylimidazolidine-2,4-dione
CID 90723547
3-methyl-1,5-diphenyl-5-(1,3-thiazol-2-yl)pyrrolidin-2-one
CID 11313629
3,4-dimethyl-1-phenyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 123938434
4-hydroxy-5,5-dimethyl-3,4-diphenyl-1,3-oxazolidin-2-one
CID 12654053
(3aS,7S,7aS)-3a-hydroxy-7a-methyl-3,7-diphenyl-2-sulfanylidene-6,7-dihydro-4H-1,3-benzothiazol-5-one;hydrate
CID 139040154
1-acetyl-2-methyl-4-oxo-3-phenyl-1,3-diazetidine-2-carbaldehyde
CID 12957808
(3R,4R)-3-methylsulfanyl-1,3,4-triphenylazetidin-2-one
CID 162406085
(1S,5R)-3-(4-fluorophenyl)-1-methyl-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98600968
dimethyl 3-oxo-1,2,4-triphenyl-7-thia-2-azabicyclo[2.2.1]heptane-5,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
The IUPAC name of (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one (CID 101116599) is (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one.
What is the SMILES notation for (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
The canonical SMILES for (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one is CC1S[C@]2(c3ccccc3)N(c3ccccc3)C(=O)[C@]12C.
What is the InChIKey of (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
The InChIKey is FKSCLWKZYWTIJX-RHGDZWTLSA-N. The full InChI is InChI=1S/C18H17NOS/c1-13-17(2)16(20)19(15-11-7-4-8-12-15)18(17,21-13)14-9-5-3-6-10-14/h3-13H,1-2H3/t13?,17-,18-/m0/s1.
What are the key properties of (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one?
(1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one has a molecular weight of 295.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,4-dimethyl-1,6-diphenyl-2-thia-6-azabicyclo[2.2.0]hexan-5-one is sourced from PubChem (CID 101116599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).