(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol

C14H18OS — CID 15689057

IUPAC(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol
SMILESO[C@@H]1c2ccccc2SC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C14H18OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3-4,7-8,10-11,14-15H,1-2,5-6,9H2/t10-,11-,14-/m0/s1
InChIKeyDIQIOLXEBBPJIL-MJVIPROJSA-N
MW234.36 g/mol
LogP3.63
Rot. Bonds

About (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol

(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol (PubChem CID 15689057) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol
PubChem CID15689057
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol
SMILESO[C@@H]1c2ccccc2SC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C14H18OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3-4,7-8,10-11,14-15H,1-2,5-6,9H2/t10-,11-,14-/m0/s1
InChIKeyDIQIOLXEBBPJIL-MJVIPROJSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol with MolForge

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Related Compounds

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6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
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[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
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CID 79213384
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CID 102895321
cyclopropyl(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105107396
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
1,2,2a,3,8,8a-hexahydrocyclobuta[b]naphthalen-3-ol
CID 130142398
3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c][1,2]oxazole
CID 70343292
N-cyclopropyl-3-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 83910395

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol?
The IUPAC name of (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol (CID 15689057) is (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol?
The canonical SMILES for (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol is O[C@@H]1c2ccccc2SC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol?
The InChIKey is DIQIOLXEBBPJIL-MJVIPROJSA-N. The full InChI is InChI=1S/C14H18OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3-4,7-8,10-11,14-15H,1-2,5-6,9H2/t10-,11-,14-/m0/s1.
What are the key properties of (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol?
(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol has a molecular weight of 234.36 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 15689057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).