1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride

C17H27ClNO5S- — CID 21237646

IUPAC1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride
SMILESCOc1cc(COCC(O)CN2CCSCC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C17H27NO5S.ClH/c1-20-15-8-13(9-16(21-2)17(15)22-3)11-23-12-14(19)10-18-4-6-24-7-5-18;/h8-9,14,19H,4-7,10-12H2,1-3H3;1H/p-1
InChIKeyJNLLFZVQKWBBTH-UHFFFAOYSA-M
MW392.93 g/mol
LogP-1.36
Rot. Bonds9

About 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride

1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride (PubChem CID 21237646) has the molecular formula C17H27ClNO5S- and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride
PubChem CID21237646
Molecular FormulaC17H27ClNO5S-
Molecular Weight392.93 g/mol
Exact Mass392.13
IUPAC Name1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride
SMILESCOc1cc(COCC(O)CN2CCSCC2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C17H27NO5S.ClH/c1-20-15-8-13(9-16(21-2)17(15)22-3)11-23-12-14(19)10-18-4-6-24-7-5-18;/h8-9,14,19H,4-7,10-12H2,1-3H3;1H/p-1
InChIKeyJNLLFZVQKWBBTH-UHFFFAOYSA-M
XLogP-1.36
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-methylpiperidin-1-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 40604099
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 2866603
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 34064926
2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride
CID 53347418
(2S,3S)-1,4-bis[(3,4,5-trimethoxyphenyl)methoxy]butane-2,3-diol
CID 175639700
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
1-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 2537339
1-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 2537341
1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172657582
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride?
The IUPAC name of 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride (CID 21237646) is 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride.
What is the SMILES notation for 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride?
The canonical SMILES for 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride is COc1cc(COCC(O)CN2CCSCC2)cc(OC)c1OC.[Cl-].
What is the InChIKey of 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride?
The InChIKey is JNLLFZVQKWBBTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27NO5S.ClH/c1-20-15-8-13(9-16(21-2)17(15)22-3)11-23-12-14(19)10-18-4-6-24-7-5-18;/h8-9,14,19H,4-7,10-12H2,1-3H3;1H/p-1.
What are the key properties of 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride?
1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride has a molecular weight of 392.93 g/mol, XLogP of -1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol chloride is sourced from PubChem (CID 21237646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).