[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol

C14H20ClNO3S2 — CID 82880059

IUPAC[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol
SMILESCc1c(CO)cc(Cl)cc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H20ClNO3S2/c1-9-6-16(7-10(2)20-9)21(18,19)14-5-13(15)4-12(8-17)11(14)3/h4-5,9-10,17H,6-8H2,1-3H3
InChIKeyROPACSZBSJTAKS-UHFFFAOYSA-N
MW349.91 g/mol
LogP2.66
Rot. Bonds3

About [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol

[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol (PubChem CID 82880059) has the molecular formula C14H20ClNO3S2 and a molecular weight of 349.91 g/mol. Its IUPAC name is [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol.

Molecular Properties

Compound Name[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol
PubChem CID82880059
Molecular FormulaC14H20ClNO3S2
Molecular Weight349.91 g/mol
Exact Mass349.06
IUPAC Name[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol
SMILESCc1c(CO)cc(Cl)cc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H20ClNO3S2/c1-9-6-16(7-10(2)20-9)21(18,19)14-5-13(15)4-12(8-17)11(14)3/h4-5,9-10,17H,6-8H2,1-3H3
InChIKeyROPACSZBSJTAKS-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol?
The IUPAC name of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol (CID 82880059) is [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol.
What is the SMILES notation for [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol?
The canonical SMILES for [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol is Cc1c(CO)cc(Cl)cc1S(=O)(=O)N1CC(C)SC(C)C1.
What is the InChIKey of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol?
The InChIKey is ROPACSZBSJTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S2/c1-9-6-16(7-10(2)20-9)21(18,19)14-5-13(15)4-12(8-17)11(14)3/h4-5,9-10,17H,6-8H2,1-3H3.
What are the key properties of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol?
[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol has a molecular weight of 349.91 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanol is sourced from PubChem (CID 82880059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).