4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine

C10H20ClNO4S3 — CID 79588637

IUPAC4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1S(=O)(=O)CC(C)CCl
InChIInChI=1S/C10H20ClNO4S3/c1-3-18(13,14)10-7-17-5-4-12(10)19(15,16)8-9(2)6-11/h9-10H,3-8H2,1-2H3
InChIKeyFOXBLPFHZJJGIQ-UHFFFAOYSA-N
MW349.93 g/mol
LogP1.00
Rot. Bonds6

About 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine

4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine (PubChem CID 79588637) has the molecular formula C10H20ClNO4S3 and a molecular weight of 349.93 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine
PubChem CID79588637
Molecular FormulaC10H20ClNO4S3
Molecular Weight349.93 g/mol
Exact Mass349.02
IUPAC Name4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1S(=O)(=O)CC(C)CCl
InChIInChI=1S/C10H20ClNO4S3/c1-3-18(13,14)10-7-17-5-4-12(10)19(15,16)8-9(2)6-11/h9-10H,3-8H2,1-2H3
InChIKeyFOXBLPFHZJJGIQ-UHFFFAOYSA-N
XLogP1.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonyl-4-propylsulfonylthiomorpholine
CID 66376427
4-(4-chlorobutylsulfonyl)-3-ethylsulfonylthiomorpholine
CID 66376976
2-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylacetic acid
CID 66377519
3-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpropan-1-ol
CID 66376812
N-ethyl-3-(3-ethylsulfonylthiomorpholin-4-yl)sulfonylpropan-1-amine
CID 66378170
4-(2-chloroethyl)-3-ethylsulfonylthiomorpholine
CID 66378487
3-ethylsulfonyl-4-(pyrrolidin-2-ylmethylsulfonyl)thiomorpholine
CID 66376027
4-(4-chlorobutyl)-3-ethylsulfonylthiomorpholine
CID 66378289
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
CID 66376553
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine (CID 79588637) is 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1S(=O)(=O)CC(C)CCl.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine?
The InChIKey is FOXBLPFHZJJGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO4S3/c1-3-18(13,14)10-7-17-5-4-12(10)19(15,16)8-9(2)6-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine?
4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine has a molecular weight of 349.93 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)sulfonyl-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 79588637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).