2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol

C18H21NO3S2 — CID 154074047

IUPAC2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol
SMILESNC1Oc2ccccc2SC[C@@H]1C[C@@H](O)CSc1ccccc1O
InChIInChI=1S/C18H21NO3S2/c19-18-12(10-23-17-8-4-2-6-15(17)22-18)9-13(20)11-24-16-7-3-1-5-14(16)21/h1-8,12-13,18,20-21H,9-11,19H2/t12-,13+,18?/m0/s1
InChIKeyBTWHOYKWLXVCOH-DWHBWFPUSA-N
MW363.50 g/mol
LogP3.32
Rot. Bonds5

About 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol

2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol (PubChem CID 154074047) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol.

Molecular Properties

Compound Name2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol
PubChem CID154074047
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol
SMILESNC1Oc2ccccc2SC[C@@H]1C[C@@H](O)CSc1ccccc1O
InChIInChI=1S/C18H21NO3S2/c19-18-12(10-23-17-8-4-2-6-15(17)22-18)9-13(20)11-24-16-7-3-1-5-14(16)21/h1-8,12-13,18,20-21H,9-11,19H2/t12-,13+,18?/m0/s1
InChIKeyBTWHOYKWLXVCOH-DWHBWFPUSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol?
The IUPAC name of 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol (CID 154074047) is 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol.
What is the SMILES notation for 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol?
The canonical SMILES for 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol is NC1Oc2ccccc2SC[C@@H]1C[C@@H](O)CSc1ccccc1O.
What is the InChIKey of 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol?
The InChIKey is BTWHOYKWLXVCOH-DWHBWFPUSA-N. The full InChI is InChI=1S/C18H21NO3S2/c19-18-12(10-23-17-8-4-2-6-15(17)22-18)9-13(20)11-24-16-7-3-1-5-14(16)21/h1-8,12-13,18,20-21H,9-11,19H2/t12-,13+,18?/m0/s1.
What are the key properties of 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol?
2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol has a molecular weight of 363.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[(3R)-2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]-2-hydroxypropyl]sulfanylphenol is sourced from PubChem (CID 154074047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).