5-methylidene-6-(2-methylpropyl)-1,4-thiazepane

C10H19NS — CID 54444296

IUPAC5-methylidene-6-(2-methylpropyl)-1,4-thiazepane
SMILESC=C1NCCSCC1CC(C)C
InChIInChI=1S/C10H19NS/c1-8(2)6-10-7-12-5-4-11-9(10)3/h8,10-11H,3-7H2,1-2H3
InChIKeyWQJZWTPPFHEIFO-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.50
Rot. Bonds2

About 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane

5-methylidene-6-(2-methylpropyl)-1,4-thiazepane (PubChem CID 54444296) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane.

Molecular Properties

Compound Name5-methylidene-6-(2-methylpropyl)-1,4-thiazepane
PubChem CID54444296
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name5-methylidene-6-(2-methylpropyl)-1,4-thiazepane
SMILESC=C1NCCSCC1CC(C)C
InChIInChI=1S/C10H19NS/c1-8(2)6-10-7-12-5-4-11-9(10)3/h8,10-11H,3-7H2,1-2H3
InChIKeyWQJZWTPPFHEIFO-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Methyl-5-methylidene-1,4-thiazepane
CID 53799095
6-(3-Methylbut-2-enyl)-5-methylidene-1,4-thiazepane
CID 54109928
(7S)-7-[(Z)-but-2-enyl]-6-methyl-1,4-thiazepane
CID 89575226
N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine
CID 134313945
6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine
CID 134398164
6-methyl-N-(2-methylsulfanylethyl)hept-1-en-2-amine
CID 142320055
N-(2-tert-butylsulfanylethyl)-1-(3-methylcyclopentyl)ethenamine
CID 146396041
N-[2-[butan-2-yl-di(propan-2-yl)-lambda4-sulfanyl]ethyl]-5-methylhex-1-en-2-amine
CID 169992100
(5R)-5-methyl-N-(2-methylsulfanylethyl)hept-1-en-2-amine
CID 143300841
5,6-dimethyl-N-(3-methyl-1-methylsulfanylbut-3-en-2-yl)hepta-1,6-dien-2-amine
CID 144667383
5-Methylidene-8-propan-2-yl-1,4-thiazocane
CID 158612051

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane?
The IUPAC name of 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane (CID 54444296) is 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane.
What is the SMILES notation for 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane?
The canonical SMILES for 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane is C=C1NCCSCC1CC(C)C.
What is the InChIKey of 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane?
The InChIKey is WQJZWTPPFHEIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-8(2)6-10-7-12-5-4-11-9(10)3/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane?
5-methylidene-6-(2-methylpropyl)-1,4-thiazepane has a molecular weight of 185.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-6-(2-methylpropyl)-1,4-thiazepane is sourced from PubChem (CID 54444296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).