3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide

C13H18FNO2S — CID 114873006

IUPAC3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(c2cccc(F)c2)C(C)S(=O)(=O)C1
InChIInChI=1S/C13H18FNO2S/c1-9-7-15-13(10(2)18(16,17)8-9)11-4-3-5-12(14)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyXRXVBOYCCARBAN-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.91
Rot. Bonds1

About 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide

3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide (PubChem CID 114873006) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide
PubChem CID114873006
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CNC(c2cccc(F)c2)C(C)S(=O)(=O)C1
InChIInChI=1S/C13H18FNO2S/c1-9-7-15-13(10(2)18(16,17)8-9)11-4-3-5-12(14)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyXRXVBOYCCARBAN-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)azetidine-3-carboxylic acid
CID 105448727
2-(3-fluorophenyl)-3-methylpyrrolidine
CID 3582862
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
4-(3-fluorophenyl)-3-methylazetidin-2-one
CID 114873177
3-(3-fluorophenyl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217456
2-(3-fluorophenyl)-3,6-dimethyl-1,4-oxazepane
CID 114872204
(4R)-3,3-difluoro-2-(3-fluorophenyl)-4-methylpyrrolidine
CID 66684519
2-(3-fluorophenyl)-3,6-dimethylmorpholine
CID 114872193
3-(3-bromophenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 66227087
3-ethyl-2-(3-fluorophenyl)pyrrolidine
CID 3903134
3-(3-fluorophenyl)pyrrolidine;oxalic acid
CID 91623790
(2R,3S)-2-(3-fluorophenyl)-3-phenylpyrrolidine
CID 101397690

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide (CID 114873006) is 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide is CC1CNC(c2cccc(F)c2)C(C)S(=O)(=O)C1.
What is the InChIKey of 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is XRXVBOYCCARBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9-7-15-13(10(2)18(16,17)8-9)11-4-3-5-12(14)6-11/h3-6,9-10,13,15H,7-8H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide?
3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 271.36 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2,6-dimethyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 114873006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).