4-methyl-5-methylidene-1,4-thiazepane

C7H13NS — CID 90244937

IUPAC4-methyl-5-methylidene-1,4-thiazepane
SMILESC=C1CCSCCN1C
InChIInChI=1S/C7H13NS/c1-7-3-5-9-6-4-8(7)2/h1,3-6H2,2H3
InChIKeyMORBZTKETUBBRE-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.57
Rot. Bonds

About 4-methyl-5-methylidene-1,4-thiazepane

4-methyl-5-methylidene-1,4-thiazepane (PubChem CID 90244937) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 4-methyl-5-methylidene-1,4-thiazepane.

Molecular Properties

Compound Name4-methyl-5-methylidene-1,4-thiazepane
PubChem CID90244937
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name4-methyl-5-methylidene-1,4-thiazepane
SMILESC=C1CCSCCN1C
InChIInChI=1S/C7H13NS/c1-7-3-5-9-6-4-8(7)2/h1,3-6H2,2H3
InChIKeyMORBZTKETUBBRE-UHFFFAOYSA-N
XLogP1.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methylidene-1,4-thiazepane?
The IUPAC name of 4-methyl-5-methylidene-1,4-thiazepane (CID 90244937) is 4-methyl-5-methylidene-1,4-thiazepane.
What is the SMILES notation for 4-methyl-5-methylidene-1,4-thiazepane?
The canonical SMILES for 4-methyl-5-methylidene-1,4-thiazepane is C=C1CCSCCN1C.
What is the InChIKey of 4-methyl-5-methylidene-1,4-thiazepane?
The InChIKey is MORBZTKETUBBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-7-3-5-9-6-4-8(7)2/h1,3-6H2,2H3.
What are the key properties of 4-methyl-5-methylidene-1,4-thiazepane?
4-methyl-5-methylidene-1,4-thiazepane has a molecular weight of 143.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methylidene-1,4-thiazepane is sourced from PubChem (CID 90244937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).