6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane

C11H19NS — CID 54109928

IUPAC6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane
SMILESC=C1NCCSCC1CC=C(C)C
InChIInChI=1S/C11H19NS/c1-9(2)4-5-11-8-13-7-6-12-10(11)3/h4,11-12H,3,5-8H2,1-2H3
InChIKeyNGJRAVOEZBCRMT-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.81
Rot. Bonds2

About 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane

6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane (PubChem CID 54109928) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane.

Molecular Properties

Compound Name6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane
PubChem CID54109928
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane
SMILESC=C1NCCSCC1CC=C(C)C
InChIInChI=1S/C11H19NS/c1-9(2)4-5-11-8-13-7-6-12-10(11)3/h4,11-12H,3,5-8H2,1-2H3
InChIKeyNGJRAVOEZBCRMT-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-Methylbut-2-enyl)-5-methylidene-1,4-thiazepane
CID 54024792
5-Methylidene-6-(2-methylpropyl)-1,4-thiazepane
CID 54444296
(7S)-7-[(Z)-but-2-enyl]-6-methyl-1,4-thiazepane
CID 89575226
3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 134568405
3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
CID 146358981
2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione
CID 13039430
N-[3-(2,3-dihydrothiophen-5-yl)prop-1-en-2-yl]-2,4-dimethylpent-1-en-3-amine
CID 145258815
5,6-Di(propan-2-yl)-2,3,4,7-tetrahydro-1,4-thiazepine
CID 162270870

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
The IUPAC name of 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane (CID 54109928) is 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane.
What is the SMILES notation for 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
The canonical SMILES for 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane is C=C1NCCSCC1CC=C(C)C.
What is the InChIKey of 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
The InChIKey is NGJRAVOEZBCRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-9(2)4-5-11-8-13-7-6-12-10(11)3/h4,11-12H,3,5-8H2,1-2H3.
What are the key properties of 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane has a molecular weight of 197.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane is sourced from PubChem (CID 54109928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).