7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine

C6H11NS — CID 89101930

IUPAC7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine
SMILESCC1=CCCNCS1
InChIInChI=1S/C6H11NS/c1-6-3-2-4-7-5-8-6/h3,7H,2,4-5H2,1H3
InChIKeyRETHQTJYYTZXHI-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.57
Rot. Bonds

About 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine

7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine (PubChem CID 89101930) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine.

Molecular Properties

Compound Name7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine
PubChem CID89101930
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine
SMILESCC1=CCCNCS1
InChIInChI=1S/C6H11NS/c1-6-3-2-4-7-5-8-6/h3,7H,2,4-5H2,1H3
InChIKeyRETHQTJYYTZXHI-UHFFFAOYSA-N
XLogP1.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine?
The IUPAC name of 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine (CID 89101930) is 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine.
What is the SMILES notation for 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine?
The canonical SMILES for 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine is CC1=CCCNCS1.
What is the InChIKey of 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine?
The InChIKey is RETHQTJYYTZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-6-3-2-4-7-5-8-6/h3,7H,2,4-5H2,1H3.
What are the key properties of 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine?
7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine has a molecular weight of 129.23 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,5-tetrahydro-1,3-thiazepine is sourced from PubChem (CID 89101930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).