2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol

C21H27NO2S2 — CID 21055294

IUPAC2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol
SMILESCCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
InChIInChI=1S/C21H27NO2S2/c1-3-16-7-6-10-20(21(16)23)25-13-15(2)11-22-17-12-24-18-8-4-5-9-19(18)26-14-17/h4-10,15,17,22-23H,3,11-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyYZGPAFTVQUMTDW-DOTOQJQBSA-N
MW389.59 g/mol
LogP4.83
Rot. Bonds7

About 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol

2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol (PubChem CID 21055294) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol.

Molecular Properties

Compound Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol
PubChem CID21055294
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol
SMILESCCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
InChIInChI=1S/C21H27NO2S2/c1-3-16-7-6-10-20(21(16)23)25-13-15(2)11-22-17-12-24-18-8-4-5-9-19(18)26-14-17/h4-10,15,17,22-23H,3,11-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyYZGPAFTVQUMTDW-DOTOQJQBSA-N
XLogP4.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol?
The IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol (CID 21055294) is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol.
What is the SMILES notation for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol?
The canonical SMILES for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol is CCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O.
What is the InChIKey of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol?
The InChIKey is YZGPAFTVQUMTDW-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-3-16-7-6-10-20(21(16)23)25-13-15(2)11-22-17-12-24-18-8-4-5-9-19(18)26-14-17/h4-10,15,17,22-23H,3,11-14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol?
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol has a molecular weight of 389.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-ethylphenol is sourced from PubChem (CID 21055294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).