4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane

C10H14BrNO2S3 — CID 79930783

IUPAC4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
SMILESCc1cc(S(=O)(=O)N2CCCSCC2)sc1Br
InChIInChI=1S/C10H14BrNO2S3/c1-8-7-9(16-10(8)11)17(13,14)12-3-2-5-15-6-4-12/h7H,2-6H2,1H3
InChIKeyQVDIQOPIDAHZJM-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.95
Rot. Bonds2

About 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane

4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane (PubChem CID 79930783) has the molecular formula C10H14BrNO2S3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
PubChem CID79930783
Molecular FormulaC10H14BrNO2S3
Molecular Weight356.33 g/mol
Exact Mass354.94
IUPAC Name4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane
SMILESCc1cc(S(=O)(=O)N2CCCSCC2)sc1Br
InChIInChI=1S/C10H14BrNO2S3/c1-8-7-9(16-10(8)11)17(13,14)12-3-2-5-15-6-4-12/h7H,2-6H2,1H3
InChIKeyQVDIQOPIDAHZJM-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
3-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80676134
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,3-dimethylpiperidine
CID 79996215
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018
4-(4-bromo-5-chlorothiophen-2-yl)sulfonylthiomorpholine
CID 2741062
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304703
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,5-dimethylpiperazine
CID 79987539

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane?
The IUPAC name of 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane (CID 79930783) is 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane is Cc1cc(S(=O)(=O)N2CCCSCC2)sc1Br.
What is the InChIKey of 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane?
The InChIKey is QVDIQOPIDAHZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S3/c1-8-7-9(16-10(8)11)17(13,14)12-3-2-5-15-6-4-12/h7H,2-6H2,1H3.
What are the key properties of 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane?
4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane has a molecular weight of 356.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methylthiophen-2-yl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 79930783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).