7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane

C11H17NS2 — CID 66226719

IUPAC7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane
SMILESCc1ccc(C2CSC(C)CCN2)s1
InChIInChI=1S/C11H17NS2/c1-8-5-6-12-10(7-13-8)11-4-3-9(2)14-11/h3-4,8,10,12H,5-7H2,1-2H3
InChIKeyDOBWBSXSYOMOKP-UHFFFAOYSA-N
MW227.40 g/mol
LogP3.21
Rot. Bonds1

About 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane

7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane (PubChem CID 66226719) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane
PubChem CID66226719
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane
SMILESCc1ccc(C2CSC(C)CCN2)s1
InChIInChI=1S/C11H17NS2/c1-8-5-6-12-10(7-13-8)11-4-3-9(2)14-11/h3-4,8,10,12H,5-7H2,1-2H3
InChIKeyDOBWBSXSYOMOKP-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane?
The IUPAC name of 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane (CID 66226719) is 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane.
What is the SMILES notation for 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane?
The canonical SMILES for 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane is Cc1ccc(C2CSC(C)CCN2)s1.
What is the InChIKey of 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane?
The InChIKey is DOBWBSXSYOMOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c1-8-5-6-12-10(7-13-8)11-4-3-9(2)14-11/h3-4,8,10,12H,5-7H2,1-2H3.
What are the key properties of 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane?
7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane has a molecular weight of 227.40 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(5-methylthiophen-2-yl)-1,4-thiazepane is sourced from PubChem (CID 66226719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).