4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane

C11H16BrNS2 — CID 130964381

IUPAC4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1Cc1ccc(Br)s1
InChIInChI=1S/C11H16BrNS2/c1-9-4-6-14-7-5-13(9)8-10-2-3-11(12)15-10/h2-3,9H,4-8H2,1H3
InChIKeyBLCXHSBOBOFFSY-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.84
Rot. Bonds2

About 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane

4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane (PubChem CID 130964381) has the molecular formula C11H16BrNS2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
PubChem CID130964381
Molecular FormulaC11H16BrNS2
Molecular Weight306.29 g/mol
Exact Mass304.99
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1Cc1ccc(Br)s1
InChIInChI=1S/C11H16BrNS2/c1-9-4-6-14-7-5-13(9)8-10-2-3-11(12)15-10/h2-3,9H,4-8H2,1H3
InChIKeyBLCXHSBOBOFFSY-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
CID 130834798
1-[(5-bromothiophen-2-yl)methyl]-5-methylpyrrolidin-3-ol
CID 130993389
N-methyl-1-[5-[(3-methylthiomorpholin-4-yl)methyl]thiophen-2-yl]methanamine
CID 107556945
4-[(5-bromothiophen-2-yl)methyl]-1-ethyl-2-methylpiperazine
CID 63635018
11-[(5-bromothiophen-2-yl)methyl]-10-methyl-7,11-diazaspiro[5.6]dodecane
CID 64870765
1-[(5-bromothiophen-2-yl)methyl]-2-propylpiperidine
CID 83062360
1-[(5-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219165
1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130885927
[(2S)-1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 78942538
1-[(5-bromothiophen-2-yl)methyl]-3-butan-2-yl-7-methyl-1,4-diazepane
CID 64870754
[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927224

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane (CID 130964381) is 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane is CC1CCSCCN1Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
The InChIKey is BLCXHSBOBOFFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS2/c1-9-4-6-14-7-5-13(9)8-10-2-3-11(12)15-10/h2-3,9H,4-8H2,1H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane has a molecular weight of 306.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane is sourced from PubChem (CID 130964381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).