4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine

C9H18ClNO2S2 — CID 66382619

IUPAC4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine
SMILESCC(CCl)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C9H18ClNO2S2/c1-8(5-10)6-11-3-4-14-7-9(11)15(2,12)13/h8-9H,3-7H2,1-2H3
InChIKeyPDMXNCOUYQIJPE-UHFFFAOYSA-N
MW271.83 g/mol
LogP1.28
Rot. Bonds4

About 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine

4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine (PubChem CID 66382619) has the molecular formula C9H18ClNO2S2 and a molecular weight of 271.83 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine
PubChem CID66382619
Molecular FormulaC9H18ClNO2S2
Molecular Weight271.83 g/mol
Exact Mass271.05
IUPAC Name4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine
SMILESCC(CCl)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C9H18ClNO2S2/c1-8(5-10)6-11-3-4-14-7-9(11)15(2,12)13/h8-9H,3-7H2,1-2H3
InChIKeyPDMXNCOUYQIJPE-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine (CID 66382619) is 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine is CC(CCl)CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine?
The InChIKey is PDMXNCOUYQIJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S2/c1-8(5-10)6-11-3-4-14-7-9(11)15(2,12)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine?
4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine has a molecular weight of 271.83 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66382619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).