4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide

C9H18ClNO2S — CID 102885923

IUPAC4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC(CCl)CN1CCS(=O)(=O)CC1C
InChIInChI=1S/C9H18ClNO2S/c1-8(5-10)6-11-3-4-14(12,13)7-9(11)2/h8-9H,3-7H2,1-2H3
InChIKeyGXMXPPVVZKKUMY-UHFFFAOYSA-N
MW239.77 g/mol
LogP0.98
Rot. Bonds3

About 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide

4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 102885923) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID102885923
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC(CCl)CN1CCS(=O)(=O)CC1C
InChIInChI=1S/C9H18ClNO2S/c1-8(5-10)6-11-3-4-14(12,13)7-9(11)2/h8-9H,3-7H2,1-2H3
InChIKeyGXMXPPVVZKKUMY-UHFFFAOYSA-N
XLogP0.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide (CID 102885923) is 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide is CC(CCl)CN1CCS(=O)(=O)CC1C.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is GXMXPPVVZKKUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-8(5-10)6-11-3-4-14(12,13)7-9(11)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide?
4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 239.77 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102885923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).