4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane

C11H16BrNS2 — CID 130834798

IUPAC4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1Cc1sccc1Br
InChIInChI=1S/C11H16BrNS2/c1-9-2-5-14-7-4-13(9)8-11-10(12)3-6-15-11/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyZOXSTQHDGZIWKM-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.84
Rot. Bonds2

About 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane

4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane (PubChem CID 130834798) has the molecular formula C11H16BrNS2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
PubChem CID130834798
Molecular FormulaC11H16BrNS2
Molecular Weight306.29 g/mol
Exact Mass304.99
IUPAC Name4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1Cc1sccc1Br
InChIInChI=1S/C11H16BrNS2/c1-9-2-5-14-7-4-13(9)8-11-10(12)3-6-15-11/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyZOXSTQHDGZIWKM-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]-5-methyl-1,4-thiazepane
CID 130964381
[1-[(3-bromothiophen-2-yl)methyl]-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119925979
1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
CID 104691377
1-[(3-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219166
1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130899090
1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-2-methylpiperazine
CID 64842685
N-[(3-bromothiophen-2-yl)methyl]thian-4-amine
CID 78943460
1-[(3-bromothiophen-2-yl)methyl]-5-ethyl-2,5-dimethylpiperazine
CID 64848467
4-[(3-bromothiophen-2-yl)methyl]-3-ethylmorpholine
CID 55208223
8-[(3-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 130964829
1-[(3-bromothiophen-2-yl)methyl]-4-(methoxymethyl)piperidine
CID 63973135
[2-(3-bromothiophen-2-yl)-1-(4-methylthiomorpholin-3-yl)ethyl]hydrazine
CID 106446358

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane (CID 130834798) is 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane is CC1CCSCCN1Cc1sccc1Br.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
The InChIKey is ZOXSTQHDGZIWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS2/c1-9-2-5-14-7-4-13(9)8-11-10(12)3-6-15-11/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of 4-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane?
4-[(3-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-[(3-bromothiophen-2-yl)methyl]-5-methyl-1,4-thiazepane is sourced from PubChem (CID 130834798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).