2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide

C16H25NO2S — CID 86806711

IUPAC2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide
SMILESCC(CCN1CCS(=O)(=O)C(C)(C)C1)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-14(15-7-5-4-6-8-15)9-10-17-11-12-20(18,19)16(2,3)13-17/h4-8,14H,9-13H2,1-3H3
InChIKeyUPRFWZRWAJFJQM-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.69
Rot. Bonds4

About 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide

2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 86806711) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide
PubChem CID86806711
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide
SMILESCC(CCN1CCS(=O)(=O)C(C)(C)C1)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-14(15-7-5-4-6-8-15)9-10-17-11-12-20(18,19)16(2,3)13-17/h4-8,14H,9-13H2,1-3H3
InChIKeyUPRFWZRWAJFJQM-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide (CID 86806711) is 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide is CC(CCN1CCS(=O)(=O)C(C)(C)C1)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is UPRFWZRWAJFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-14(15-7-5-4-6-8-15)9-10-17-11-12-20(18,19)16(2,3)13-17/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide?
2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 295.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-phenylbutyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 86806711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).