3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide

C9H17NO2S — CID 66225142

IUPAC3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(C2CC2)CS1(=O)=O
InChIInChI=1S/C9H17NO2S/c1-7-4-5-10-9(8-2-3-8)6-13(7,11)12/h7-10H,2-6H2,1H3
InChIKeyJGXPZIURKJYCCX-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.56
Rot. Bonds1

About 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide

3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66225142) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66225142
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(C2CC2)CS1(=O)=O
InChIInChI=1S/C9H17NO2S/c1-7-4-5-10-9(8-2-3-8)6-13(7,11)12/h7-10H,2-6H2,1H3
InChIKeyJGXPZIURKJYCCX-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7R)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 97032251
3-(2,4-dimethylphenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66227874
7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66230681
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66229507
(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
CID 100654235
6-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
CID 83904798
(2S,4R)-2-cyclopropylpiperidin-4-ol
CID 82651262
2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridine;ethane
CID 143810009
1,2,3,3a,4,5,6,7,8,8a-decahydropyrrolo[2,3-d]azepine
CID 68900262
6-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 83905624
2-cyclopropylpiperidin-4-ol;hydrochloride
CID 115015029
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 70336035

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide (CID 66225142) is 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide is CC1CCNC(C2CC2)CS1(=O)=O.
What is the InChIKey of 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is JGXPZIURKJYCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7-4-5-10-9(8-2-3-8)6-13(7,11)12/h7-10H,2-6H2,1H3.
What are the key properties of 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide?
3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 203.31 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66225142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).