3-methyl-5,7-dimethylidene-1,4-thiazepane

C8H13NS — CID 130416383

IUPAC3-methyl-5,7-dimethylidene-1,4-thiazepane
SMILESC=C1CC(=C)SCC(C)N1
InChIInChI=1S/C8H13NS/c1-6-4-8(3)10-5-7(2)9-6/h7,9H,1,3-5H2,2H3
InChIKeyZGOIJIHUZNDCBU-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.13
Rot. Bonds

About 3-methyl-5,7-dimethylidene-1,4-thiazepane

3-methyl-5,7-dimethylidene-1,4-thiazepane (PubChem CID 130416383) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 3-methyl-5,7-dimethylidene-1,4-thiazepane.

Molecular Properties

Compound Name3-methyl-5,7-dimethylidene-1,4-thiazepane
PubChem CID130416383
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name3-methyl-5,7-dimethylidene-1,4-thiazepane
SMILESC=C1CC(=C)SCC(C)N1
InChIInChI=1S/C8H13NS/c1-6-4-8(3)10-5-7(2)9-6/h7,9H,1,3-5H2,2H3
InChIKeyZGOIJIHUZNDCBU-UHFFFAOYSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-Dimethyl-5-methylidene-1,4-thiazepane
CID 18721718
6-Methyl-5-methylidene-1,4-thiazepane
CID 53799095
2-Methyl-5-methylidene-1,4-thiazepane
CID 53997684
3-(3-Methylbut-2-enyl)-5-methylidene-1,4-thiazepane
CID 54024792
3-Methyl-5-methylidene-1,4-thiazepane
CID 54335269
3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine
CID 129201174
4-butylsulfanyl-N-ethylbut-1-en-2-amine
CID 153593517
N-(2-butan-2-ylsulfanylethyl)but-1-en-2-amine
CID 169607183
N-but-1-en-2-yl-1-methylsulfanylpentan-2-amine
CID 170095741
5-methylsulfanyl-N-propan-2-ylpent-1-en-2-amine
CID 170109483
N-ethyl-2,3-dihydrothiophen-4-amine
CID 55299959
5-Methylidene-1,4-thiazepane
CID 142847544

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,7-dimethylidene-1,4-thiazepane?
The IUPAC name of 3-methyl-5,7-dimethylidene-1,4-thiazepane (CID 130416383) is 3-methyl-5,7-dimethylidene-1,4-thiazepane.
What is the SMILES notation for 3-methyl-5,7-dimethylidene-1,4-thiazepane?
The canonical SMILES for 3-methyl-5,7-dimethylidene-1,4-thiazepane is C=C1CC(=C)SCC(C)N1.
What is the InChIKey of 3-methyl-5,7-dimethylidene-1,4-thiazepane?
The InChIKey is ZGOIJIHUZNDCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-4-8(3)10-5-7(2)9-6/h7,9H,1,3-5H2,2H3.
What are the key properties of 3-methyl-5,7-dimethylidene-1,4-thiazepane?
3-methyl-5,7-dimethylidene-1,4-thiazepane has a molecular weight of 155.27 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,7-dimethylidene-1,4-thiazepane is sourced from PubChem (CID 130416383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).