(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol

C9H10O2S — CID 26385164

IUPAC(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
SMILESO[C@H]1COc2ccccc2SC1
InChIInChI=1S/C9H10O2S/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4,7,10H,5-6H2/t7-/m0/s1
InChIKeySJVUEBATKZVGJY-ZETCQYMHSA-N
MW182.24 g/mol
LogP1.53
Rot. Bonds

About (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol

(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol (PubChem CID 26385164) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol.

Molecular Properties

Compound Name(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
PubChem CID26385164
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
SMILESO[C@H]1COc2ccccc2SC1
InChIInChI=1S/C9H10O2S/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4,7,10H,5-6H2/t7-/m0/s1
InChIKeySJVUEBATKZVGJY-ZETCQYMHSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 11788638
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
CID 90894780
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053
3,4,5,6-tetrahydro-2H-1-benzoxocin-3-ol
CID 14339272
2,3-dihydro-1-benzofuran-3-ol
CID 585896
2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 132837663
(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
14-hydroxy-2,26-dioxa-12,16-dithia-5,23,34,38-tetrazapentacyclo[38.4.0.06,11.017,22.027,32]tetratetraconta-1(44),6,8,10,17,19,21,27,29,31,40,42-dodecaene-4,24,33,39-tetrone
CID 16680356
1,4-benzoxathiin-2-one
CID 11744995

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol?
The IUPAC name of (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol (CID 26385164) is (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol.
What is the SMILES notation for (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol?
The canonical SMILES for (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol is O[C@H]1COc2ccccc2SC1.
What is the InChIKey of (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol?
The InChIKey is SJVUEBATKZVGJY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10O2S/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4,7,10H,5-6H2/t7-/m0/s1.
What are the key properties of (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol?
(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol has a molecular weight of 182.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol is sourced from PubChem (CID 26385164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).