(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol

C14H21NO2S — CID 97245429

IUPAC(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESO[C@@H](COc1ccccc1)CN1CCCSCC1
InChIInChI=1S/C14H21NO2S/c16-13(11-15-7-4-9-18-10-8-15)12-17-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-12H2/t13-/m1/s1
InChIKeyDEOSBEGXFTULPH-CYBMUJFWSA-N
MW267.39 g/mol
LogP1.87
Rot. Bonds5

About (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol

(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 97245429) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
PubChem CID97245429
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
SMILESO[C@@H](COc1ccccc1)CN1CCCSCC1
InChIInChI=1S/C14H21NO2S/c16-13(11-15-7-4-9-18-10-8-15)12-17-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-12H2/t13-/m1/s1
InChIKeyDEOSBEGXFTULPH-CYBMUJFWSA-N
XLogP1.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
1-[(2R)-2-hydroxy-3-phenoxypropyl]-4-methylpiperidin-4-ol
CID 59079798
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126

Frequently Asked Questions

What is the IUPAC name of (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol (CID 97245429) is (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol is O[C@@H](COc1ccccc1)CN1CCCSCC1.
What is the InChIKey of (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is DEOSBEGXFTULPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-13(11-15-7-4-9-18-10-8-15)12-17-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-12H2/t13-/m1/s1.
What are the key properties of (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol?
(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 267.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 97245429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).