[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C14H18ClNO3S2 — CID 66376942

IUPAC[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cccc(CCl)c1
InChIInChI=1S/C14H18ClNO3S2/c1-2-21(18,19)13-10-20-7-6-16(13)14(17)12-5-3-4-11(8-12)9-15/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyWTWUIBMQOQZCMG-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.38
Rot. Bonds4

About [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone

[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66376942) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66376942
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cccc(CCl)c1
InChIInChI=1S/C14H18ClNO3S2/c1-2-21(18,19)13-10-20-7-6-16(13)14(17)12-5-3-4-11(8-12)9-15/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyWTWUIBMQOQZCMG-UHFFFAOYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378521
(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952633
(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376811
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(6-amino-5-chloro-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376616
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid
CID 23032572

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 66376942) is [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1cccc(CCl)c1.
What is the InChIKey of [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is WTWUIBMQOQZCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-2-21(18,19)13-10-20-7-6-16(13)14(17)12-5-3-4-11(8-12)9-15/h3-5,8,13H,2,6-7,9-10H2,1H3.
What are the key properties of [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 347.89 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).