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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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).