3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide

C12H23NOS — CID 104754927

IUPAC3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(C2CCCCC2)N1
InChIInChI=1S/C12H23NOS/c1-10-7-8-15(14)9-12(13-10)11-5-3-2-4-6-11/h10-13H,2-9H2,1H3
InChIKeyJMJTYJULPHEXCZ-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.07
Rot. Bonds1

About 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide

3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 104754927) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide
PubChem CID104754927
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CC(C2CCCCC2)N1
InChIInChI=1S/C12H23NOS/c1-10-7-8-15(14)9-12(13-10)11-5-3-2-4-6-11/h10-13H,2-9H2,1H3
InChIKeyJMJTYJULPHEXCZ-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1,4-thiazepane 1-oxide
CID 104754920
2-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine
CID 82413509
(8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 58883048
(4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 15555472
5-methyl-3-propan-2-yl-1,4-thiazepane 1-oxide
CID 79395664
4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide
CID 66233532
ethane;2-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 156888841
3-(4-bromophenyl)-5-methyl-1,4-thiazepane 1-oxide
CID 66235125
(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 58997733
(1R,5S)-5-methyl-1,4-thiazepane 1-oxide
CID 97031539
5-methyl-2λ6-thia-6-azabicyclo[5.5.0]dodecane 2,2-dioxide
CID 66233999
3-(2,5-dimethylfuran-3-yl)-5-methyl-1,4-thiazepane 1-oxide
CID 66234893

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide (CID 104754927) is 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CC(C2CCCCC2)N1.
What is the InChIKey of 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is JMJTYJULPHEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-10-7-8-15(14)9-12(13-10)11-5-3-2-4-6-11/h10-13H,2-9H2,1H3.
What are the key properties of 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide?
3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 229.39 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 104754927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).