(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C12H18O2S2 — CID 101381731

IUPAC(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC1([C@@H]2[C@H]3C(=O)OC(C)[C@H]32)SCCCS1
InChIInChI=1S/C12H18O2S2/c1-3-12(15-5-4-6-16-12)10-8-7(2)14-11(13)9(8)10/h7-10H,3-6H2,1-2H3/t7?,8-,9+,10+/m1/s1
InChIKeyNPMHMYRJDZPCAB-ZWBYMXEOSA-N
MW258.41 g/mol
LogP2.77
Rot. Bonds2

About (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 101381731) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID101381731
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC1([C@@H]2[C@H]3C(=O)OC(C)[C@H]32)SCCCS1
InChIInChI=1S/C12H18O2S2/c1-3-12(15-5-4-6-16-12)10-8-7(2)14-11(13)9(8)10/h7-10H,3-6H2,1-2H3/t7?,8-,9+,10+/m1/s1
InChIKeyNPMHMYRJDZPCAB-ZWBYMXEOSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
CID 22463397
(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14979490
6,6-difluoro-3,4,5-trimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123646835
(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
CID 86758089
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
(3R,4S,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4S,5R)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5S)-3-amino-4,5-dimethyloxolan-2-one;(3R,4R,5R)-3-amino-4,5-dimethyloxolan-2-one
CID 161481341
6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 123748267
5-ethyl-6-(hydroxymethyl)-3,4-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 143025691
CID 100946634
CID 100946634
(1R,3S,4S,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-one
CID 59638536
(3S,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione
CID 23426941

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 101381731) is (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CCC1([C@@H]2[C@H]3C(=O)OC(C)[C@H]32)SCCCS1.
What is the InChIKey of (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is NPMHMYRJDZPCAB-ZWBYMXEOSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-3-12(15-5-4-6-16-12)10-8-7(2)14-11(13)9(8)10/h7-10H,3-6H2,1-2H3/t7?,8-,9+,10+/m1/s1.
What are the key properties of (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 258.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101381731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).