(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide

C9H14O2S — CID 101181077

IUPAC(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
SMILESC[C@H]1OS(=O)CC2=C1CCCC2
InChIInChI=1S/C9H14O2S/c1-7-9-5-3-2-4-8(9)6-12(10)11-7/h7H,2-6H2,1H3/t7-,12?/m1/s1
InChIKeyPKNHHESYKIQPRE-OJYJAAIMSA-N
MW186.28 g/mol
LogP1.94
Rot. Bonds

About (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide

(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide (PubChem CID 101181077) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide.

Molecular Properties

Compound Name(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
PubChem CID101181077
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
SMILESC[C@H]1OS(=O)CC2=C1CCCC2
InChIInChI=1S/C9H14O2S/c1-7-9-5-3-2-4-8(9)6-12(10)11-7/h7H,2-6H2,1H3/t7-,12?/m1/s1
InChIKeyPKNHHESYKIQPRE-OJYJAAIMSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-fluoro-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide
CID 101170296
1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide
CID 101180943
7,8-dimethylbicyclo[4.2.0]oct-1(6)-ene
CID 71341111
1-cyclopropylidene-2-methylcyclopentane
CID 154517244
1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone
CID 11481728
carbanide;dichlorozirconium(2+);[(1S)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-[(4R)-2,3,4,5,6,7-hexahydro-1H-inden-4-yl]-dimethylsilane
CID 157302065
(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
borinan-1-yl-bis[(1S)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-methylsilane
CID 91568568
(3S,11bR)-3-methyl-2,3,4,6,7,8,9,10,11,11b-decahydro-1H-benzo[a]quinolizine
CID 7298939
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3(8),11(16),19(24)-triene
CID 101440290
2-(6-iodo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene
CID 89177060
3-methyl-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydrocyclododeca[b]pyran-2-one
CID 21482422

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
The IUPAC name of (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide (CID 101181077) is (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide.
What is the SMILES notation for (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
The canonical SMILES for (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide is C[C@H]1OS(=O)CC2=C1CCCC2.
What is the InChIKey of (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
The InChIKey is PKNHHESYKIQPRE-OJYJAAIMSA-N. The full InChI is InChI=1S/C9H14O2S/c1-7-9-5-3-2-4-8(9)6-12(10)11-7/h7H,2-6H2,1H3/t7-,12?/m1/s1.
What are the key properties of (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide?
(1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide has a molecular weight of 186.28 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-1,4,5,6,7,8-hexahydro-2,3λ4-benzoxathiine 3-oxide is sourced from PubChem (CID 101181077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).