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

C11H19NS — CID 54024792

IUPAC3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane
SMILESC=C1CCSCC(CC=C(C)C)N1
InChIInChI=1S/C11H19NS/c1-9(2)4-5-11-8-13-7-6-10(3)12-11/h4,11-12H,3,5-8H2,1-2H3
InChIKeyLBKOOGRBDYQJKQ-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.95
Rot. Bonds2

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

3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane (PubChem CID 54024792) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane
PubChem CID54024792
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane
SMILESC=C1CCSCC(CC=C(C)C)N1
InChIInChI=1S/C11H19NS/c1-9(2)4-5-11-8-13-7-6-10(3)12-11/h4,11-12H,3,5-8H2,1-2H3
InChIKeyLBKOOGRBDYQJKQ-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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

2,3-Dimethyl-5-methylidene-1,4-thiazepane
CID 18721718
6-(3-Methylbut-2-enyl)-5-methylidene-1,4-thiazepane
CID 54109928
3-Methyl-5,7-dimethylidene-1,4-thiazepane
CID 130416383
1-N-prop-1-en-2-yl-3-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]but-3-ene-1,3-diamine
CID 134568496
N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
CID 146358971
4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-1-N-prop-1-en-2-ylpent-4-ene-1,4-diamine
CID 146359030
4-methyl-N-(1-methylsulfanylpropan-2-yl)pent-3-en-1-amine
CID 155315040
(2S,3E)-5-methyl-N-(4-propylsulfanylbut-1-en-2-yl)hexa-3,5-dien-2-amine
CID 156073993
1-tert-butylsulfanyl-4-methyl-N-propylpent-3-en-2-amine
CID 79177288
1-ethylsulfanyl-4-methyl-N-propylpent-3-en-2-amine
CID 79178606
1-butan-2-ylsulfanyl-4-methyl-N-propylpent-3-en-2-amine
CID 79179049
4-methyl-N-propyl-1-propylsulfanylpent-3-en-2-amine
CID 79179263

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
The IUPAC name of 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane (CID 54024792) is 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
The canonical SMILES for 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane is C=C1CCSCC(CC=C(C)C)N1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
The InChIKey is LBKOOGRBDYQJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-9(2)4-5-11-8-13-7-6-10(3)12-11/h4,11-12H,3,5-8H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane?
3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane has a molecular weight of 197.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-5-methylidene-1,4-thiazepane is sourced from PubChem (CID 54024792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).