[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol

C14H21NO3S2 — CID 66378089

IUPAC[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(CO)cc1C
InChIInChI=1S/C14H21NO3S2/c1-3-20(17,18)14-10-19-7-6-15(14)13-5-4-12(9-16)8-11(13)2/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyBNPUJTWRADWJPR-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.80
Rot. Bonds4

About [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol

[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol (PubChem CID 66378089) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol.

Molecular Properties

Compound Name[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol
PubChem CID66378089
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(CO)cc1C
InChIInChI=1S/C14H21NO3S2/c1-3-20(17,18)14-10-19-7-6-15(14)13-5-4-12(9-16)8-11(13)2/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3
InChIKeyBNPUJTWRADWJPR-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol?
The IUPAC name of [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol (CID 66378089) is [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol.
What is the SMILES notation for [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol?
The canonical SMILES for [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol is CCS(=O)(=O)C1CSCCN1c1ccc(CO)cc1C.
What is the InChIKey of [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol?
The InChIKey is BNPUJTWRADWJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-3-20(17,18)14-10-19-7-6-15(14)13-5-4-12(9-16)8-11(13)2/h4-5,8,14,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol?
[4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol has a molecular weight of 315.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylphenyl]methanol is sourced from PubChem (CID 66378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).