(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole

C16H13NO2S — CID 100951293

IUPAC(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
SMILESCOc1ccc(C2=NO[C@H]3c4ccccc4S[C@@H]23)cc1
InChIInChI=1S/C16H13NO2S/c1-18-11-8-6-10(7-9-11)14-16-15(19-17-14)12-4-2-3-5-13(12)20-16/h2-9,15-16H,1H3/t15-,16-/m0/s1
InChIKeyBGRBKQKFCUPRRJ-HOTGVXAUSA-N
MW283.35 g/mol
LogP3.65
Rot. Bonds2

About (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole

(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole (PubChem CID 100951293) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
PubChem CID100951293
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
SMILESCOc1ccc(C2=NO[C@H]3c4ccccc4S[C@@H]23)cc1
InChIInChI=1S/C16H13NO2S/c1-18-11-8-6-10(7-9-11)14-16-15(19-17-14)12-4-2-3-5-13(12)20-16/h2-9,15-16H,1H3/t15-,16-/m0/s1
InChIKeyBGRBKQKFCUPRRJ-HOTGVXAUSA-N
XLogP3.65
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole
CID 71398420
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 135937278
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
N-[(1,2-dimethyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzothiol-3-yl)-dimethylsilyl]-4-methoxyaniline
CID 140819871
2-(4-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174973415
(E)-1-[3-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 11761126
(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one
CID 10636790
2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032
2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 5054806

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole?
The IUPAC name of (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole (CID 100951293) is (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole.
What is the SMILES notation for (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole?
The canonical SMILES for (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole is COc1ccc(C2=NO[C@H]3c4ccccc4S[C@@H]23)cc1.
What is the InChIKey of (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole?
The InChIKey is BGRBKQKFCUPRRJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-18-11-8-6-10(7-9-11)14-16-15(19-17-14)12-4-2-3-5-13(12)20-16/h2-9,15-16H,1H3/t15-,16-/m0/s1.
What are the key properties of (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole?
(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole has a molecular weight of 283.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole is sourced from PubChem (CID 100951293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).