2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol

C15H18ClNO2S — CID 97083896

IUPAC2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol
SMILESOCC[C@H]1COCCN1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C15H18ClNO2S/c16-15-12-3-1-2-4-13(12)20-14(15)9-17-6-8-19-10-11(17)5-7-18/h1-4,11,18H,5-10H2/t11-/m0/s1
InChIKeyDIMOFUNOHXHVTG-NSHDSACASA-N
MW311.83 g/mol
LogP3.14
Rot. Bonds4

About 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol

2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol (PubChem CID 97083896) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol
PubChem CID97083896
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol
SMILESOCC[C@H]1COCCN1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C15H18ClNO2S/c16-15-12-3-1-2-4-13(12)20-14(15)9-17-6-8-19-10-11(17)5-7-18/h1-4,11,18H,5-10H2/t11-/m0/s1
InChIKeyDIMOFUNOHXHVTG-NSHDSACASA-N
XLogP3.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol?
The IUPAC name of 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol (CID 97083896) is 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol?
The canonical SMILES for 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol is OCC[C@H]1COCCN1Cc1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol?
The InChIKey is DIMOFUNOHXHVTG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClNO2S/c16-15-12-3-1-2-4-13(12)20-14(15)9-17-6-8-19-10-11(17)5-7-18/h1-4,11,18H,5-10H2/t11-/m0/s1.
What are the key properties of 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol?
2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol has a molecular weight of 311.83 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol is sourced from PubChem (CID 97083896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).