(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione

C14H18ClNO3S — CID 137022081

IUPAC(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(Cl)c1O
InChIInChI=1S/C14H18ClNO3S/c1-8-6-16(7-9(2)19-8)14(20)10-4-11(15)13(17)12(5-10)18-3/h4-5,8-9,17H,6-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyMESOUGARVUTPAH-RKDXNWHRSA-N
MW315.82 g/mol
LogP2.84
Rot. Bonds2

About (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione

(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione (PubChem CID 137022081) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione.

Molecular Properties

Compound Name(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
PubChem CID137022081
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(Cl)c1O
InChIInChI=1S/C14H18ClNO3S/c1-8-6-16(7-9(2)19-8)14(20)10-4-11(15)13(17)12(5-10)18-3/h4-5,8-9,17H,6-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyMESOUGARVUTPAH-RKDXNWHRSA-N
XLogP2.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione with MolForge

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
CID 1264364
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-ethoxy-4-hydroxy-5-iodophenyl)methanethione
CID 137129262
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxyphenyl)methanethione
CID 40963220
(3-chloro-5-ethoxy-4-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 137059437
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
CID 3054041
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-hydroxyphenyl)methanethione
CID 970795
(2,6-dimethylmorpholin-4-yl)-(4-methylphenyl)methanethione
CID 2957337
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-propan-2-ylphenyl)methanethione
CID 40963206

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione?
The IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione (CID 137022081) is (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione.
What is the SMILES notation for (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione?
The canonical SMILES for (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione is COc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione?
The InChIKey is MESOUGARVUTPAH-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-8-6-16(7-9(2)19-8)14(20)10-4-11(15)13(17)12(5-10)18-3/h4-5,8-9,17H,6-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione?
(3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione has a molecular weight of 315.82 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanethione is sourced from PubChem (CID 137022081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).