1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol

C12H16ClNO2S — CID 62908706

IUPAC1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-17(16)7-5-14/h2-3,8-9,15H,4-7H2,1H3
InChIKeyHTVBEVQCKFHZPK-UHFFFAOYSA-N
MW273.78 g/mol
LogP1.96
Rot. Bonds2

About 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol

1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol (PubChem CID 62908706) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
PubChem CID62908706
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-17(16)7-5-14/h2-3,8-9,15H,4-7H2,1H3
InChIKeyHTVBEVQCKFHZPK-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940987
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909724
1-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]ethanol
CID 62908356
(1R)-1-[3-chloro-4-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 63370825
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]ethanol
CID 65282858
(1S)-1-[3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)phenyl]ethanol
CID 103535462
(1S)-1-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 78939185
(1R)-1-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanol
CID 63371203
2-[1-[2-chloro-4-[(1R)-1-hydroxyethyl]phenyl]piperidin-4-yl]acetamide
CID 63372792
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942850

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The IUPAC name of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol (CID 62908706) is 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol is CC(O)c1ccc(N2CCS(=O)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
The InChIKey is HTVBEVQCKFHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-17(16)7-5-14/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol?
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol has a molecular weight of 273.78 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol is sourced from PubChem (CID 62908706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).