(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C25H34ClNO4S — CID 135375916

IUPAC(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCC(C)(c1ccc(OC[C@@H](O)CN2CCSCC2)cc1)c1ccc(OC[C@@H](O)CCl)cc1
InChIInChI=1S/C25H34ClNO4S/c1-25(2,19-3-7-23(8-4-19)30-17-21(28)15-26)20-5-9-24(10-6-20)31-18-22(29)16-27-11-13-32-14-12-27/h3-10,21-22,28-29H,11-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyFYGNUSHTTLPCTQ-VXKWHMMOSA-N
MW480.07 g/mol
LogP3.78
Rot. Bonds11

About (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 135375916) has the molecular formula C25H34ClNO4S and a molecular weight of 480.07 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID135375916
Molecular FormulaC25H34ClNO4S
Molecular Weight480.07 g/mol
Exact Mass479.19
IUPAC Name(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCC(C)(c1ccc(OC[C@@H](O)CN2CCSCC2)cc1)c1ccc(OC[C@@H](O)CCl)cc1
InChIInChI=1S/C25H34ClNO4S/c1-25(2,19-3-7-23(8-4-19)30-17-21(28)15-26)20-5-9-24(10-6-20)31-18-22(29)16-27-11-13-32-14-12-27/h3-10,21-22,28-29H,11-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyFYGNUSHTTLPCTQ-VXKWHMMOSA-N
XLogP3.78
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.07
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135376012
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 135375856
1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 72720826
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
CID 167186105
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)triazol-1-yl]propan-2-ol
CID 121483783
(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 97245429

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 135375916) is (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is CC(C)(c1ccc(OC[C@@H](O)CN2CCSCC2)cc1)c1ccc(OC[C@@H](O)CCl)cc1.
What is the InChIKey of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is FYGNUSHTTLPCTQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H34ClNO4S/c1-25(2,19-3-7-23(8-4-19)30-17-21(28)15-26)20-5-9-24(10-6-20)31-18-22(29)16-27-11-13-32-14-12-27/h3-10,21-22,28-29H,11-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 480.07 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 135375916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).