3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide

C12H17NO3S — CID 66217554

IUPAC3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccccc1C1CS(=O)(=O)CCCN1
InChIInChI=1S/C12H17NO3S/c1-16-12-6-3-2-5-10(12)11-9-17(14,15)8-4-7-13-11/h2-3,5-6,11,13H,4,7-9H2,1H3
InChIKeyQZWMGOGDQCTAIY-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.14
Rot. Bonds2

About 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide

3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66217554) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66217554
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccccc1C1CS(=O)(=O)CCCN1
InChIInChI=1S/C12H17NO3S/c1-16-12-6-3-2-5-10(12)11-9-17(14,15)8-4-7-13-11/h2-3,5-6,11,13H,4,7-9H2,1H3
InChIKeyQZWMGOGDQCTAIY-UHFFFAOYSA-N
XLogP1.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810
3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
CID 66217551
3-(4-methoxy-2,3-dimethylphenyl)-1,4-thiazinane 1,1-dioxide
CID 82305632
(2R)-2-(2-methoxyphenyl)azetidine
CID 92670019
2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
CID 105484645
5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 102149859
5-(2-methoxyphenyl)-1-methyl-1,4-diazepane
CID 82286361
2-(2-methoxyphenyl)-1,3-thiazinane
CID 66219247
[2-(2-methoxyphenyl)piperidin-4-yl]methanol
CID 105477698
2-(2-chloro-3-methoxyphenyl)pyrrolidine
CID 83703297
(2S)-2-(2-chloro-3-methoxyphenyl)pyrrolidine
CID 130973106
3-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-thiazepane 1,1-dioxide
CID 66226181

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide (CID 66217554) is 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide is COc1ccccc1C1CS(=O)(=O)CCCN1.
What is the InChIKey of 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is QZWMGOGDQCTAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-12-6-3-2-5-10(12)11-9-17(14,15)8-4-7-13-11/h2-3,5-6,11,13H,4,7-9H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide?
3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 255.34 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66217554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).