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

C20H25NO3S2 — CID 21055296

IUPAC2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
SMILESCOc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
InChIInChI=1S/C20H25NO3S2/c1-14(12-25-19-9-5-7-17(23-2)20(19)22)10-21-15-11-24-16-6-3-4-8-18(16)26-13-15/h3-9,14-15,21-22H,10-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyCFGOROLVNZALOQ-LSDHHAIUSA-N
MW391.56 g/mol
LogP4.27
Rot. Bonds7

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

2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol (PubChem CID 21055296) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol.

Molecular Properties

Compound Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
PubChem CID21055296
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
SMILESCOc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O
InChIInChI=1S/C20H25NO3S2/c1-14(12-25-19-9-5-7-17(23-2)20(19)22)10-21-15-11-24-16-6-3-4-8-18(16)26-13-15/h3-9,14-15,21-22H,10-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyCFGOROLVNZALOQ-LSDHHAIUSA-N
XLogP4.27
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
CID 10158053
(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055348
(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 21055350
1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 10199617
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055306
[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
CID 24895766
(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 24895758
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
CID 154802130
(4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate
CID 174422113
(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate
CID 174422124
1-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]cyclopentane-1-carboxamide
CID 119319307

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-methoxyphenol?
The IUPAC name of 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol (CID 21055296) is 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol.
What is the SMILES notation for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol?
The canonical SMILES for 2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol is COc1cccc(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-methoxyphenol?
The InChIKey is CFGOROLVNZALOQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-14(12-25-19-9-5-7-17(23-2)20(19)22)10-21-15-11-24-16-6-3-4-8-18(16)26-13-15/h3-9,14-15,21-22H,10-13H2,1-2H3/t14-,15+/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-methoxyphenol?
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol has a molecular weight of 391.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenol is sourced from PubChem (CID 21055296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).