3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide

C12H16ClNOS — CID 66233304

IUPAC3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2cccc(Cl)c2)N1
InChIInChI=1S/C12H16ClNOS/c1-9-5-6-16(15)8-12(14-9)10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyJYGAAVGAONUQNX-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.51
Rot. Bonds1

About 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide

3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 66233304) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide
PubChem CID66233304
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(c2cccc(Cl)c2)N1
InChIInChI=1S/C12H16ClNOS/c1-9-5-6-16(15)8-12(14-9)10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyJYGAAVGAONUQNX-UHFFFAOYSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-2-(3-chlorophenyl)-6-methylpiperidin-4-one
CID 70165727
5-methyl-3-(4-propan-2-yloxyphenyl)-1,4-thiazepane 1-oxide
CID 66232404
(2R,4S,6R)-2-(3-chlorophenyl)-6-methylpiperidin-4-ol;hydrochloride
CID 70139050
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
(2R)-2-(3-chlorophenyl)piperidine;hydrochloride
CID 154574647
(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 134527726
3-(4-bromophenyl)-5-methyl-1,4-thiazinane 1-oxide
CID 66218177
5-(3-chlorophenyl)-1-methyl-1,4-diazepane
CID 82287491
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
2-(3-chlorophenyl)-5-methyl-1,3-oxazolidine
CID 82282088
6-(3-chlorophenyl)-3-propyl-1,3-diazinane-2,4-dione
CID 10515936
2-(3-chlorophenyl)-3-cyclopentyl-5-propan-2-ylimidazolidin-4-one
CID 83245897

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide (CID 66233304) is 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CC(c2cccc(Cl)c2)N1.
What is the InChIKey of 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is JYGAAVGAONUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-9-5-6-16(15)8-12(14-9)10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide?
3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 257.79 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66233304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).