(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone

C14H18ClNO3S — CID 107036506

IUPAC(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2cc(S)ccc2Cl)CC(CO)O1
InChIInChI=1S/C14H18ClNO3S/c1-14(2)8-16(6-9(7-17)19-14)13(18)11-5-10(20)3-4-12(11)15/h3-5,9,17,20H,6-8H2,1-2H3
InChIKeyCTRQDGBEFIVYRL-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.24
Rot. Bonds2

About (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone

(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone (PubChem CID 107036506) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
PubChem CID107036506
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2cc(S)ccc2Cl)CC(CO)O1
InChIInChI=1S/C14H18ClNO3S/c1-14(2)8-16(6-9(7-17)19-14)13(18)11-5-10(20)3-4-12(11)15/h3-5,9,17,20H,6-8H2,1-2H3
InChIKeyCTRQDGBEFIVYRL-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-chlorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776059
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-sulfanylphenyl)methanone
CID 107036511
(5-bromo-2-chlorophenyl)-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781649
(3,5-dichlorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778552
2-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzoic acid
CID 114776496
(2,4-diaminophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776081
(2-bromo-5-methylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114777027
(2-amino-5-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776111
(2-bromo-4-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114777044
(2,5-dimethylpyrazol-3-yl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778904
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-methyl-4-pyridinyl)methanone
CID 106753478
(5-chloro-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781270

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone (CID 107036506) is (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone is CC1(C)CN(C(=O)c2cc(S)ccc2Cl)CC(CO)O1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone?
The InChIKey is CTRQDGBEFIVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-14(2)8-16(6-9(7-17)19-14)13(18)11-5-10(20)3-4-12(11)15/h3-5,9,17,20H,6-8H2,1-2H3.
What are the key properties of (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone?
(2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone has a molecular weight of 315.82 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 107036506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).