4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene

C19H33NS — CID 142363123

IUPAC4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene
SMILESC=CC(C)(C)SC.C=CCC1=CC(C)(C)C=CC=N1.CC
InChIInChI=1S/C11H15N.C6H12S.C2H6/c1-4-6-10-9-11(2,3)7-5-8-12-10;1-5-6(2,3)7-4;1-2/h4-5,7-9H,1,6H2,2-3H3;5H,1H2,2-4H3;1-2H3
InChIKeyZSXQQIQNQGJJRD-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.45
Rot. Bonds4

About 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene

4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene (PubChem CID 142363123) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene
PubChem CID142363123
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene
SMILESC=CC(C)(C)SC.C=CCC1=CC(C)(C)C=CC=N1.CC
InChIInChI=1S/C11H15N.C6H12S.C2H6/c1-4-6-10-9-11(2,3)7-5-8-12-10;1-5-6(2,3)7-4;1-2/h4-5,7-9H,1,6H2,2-3H3;5H,1H2,2-4H3;1-2H3
InChIKeyZSXQQIQNQGJJRD-UHFFFAOYSA-N
XLogP6.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene?
The IUPAC name of 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene (CID 142363123) is 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene.
What is the SMILES notation for 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene?
The canonical SMILES for 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene is C=CC(C)(C)SC.C=CCC1=CC(C)(C)C=CC=N1.CC.
What is the InChIKey of 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene?
The InChIKey is ZSXQQIQNQGJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C6H12S.C2H6/c1-4-6-10-9-11(2,3)7-5-8-12-10;1-5-6(2,3)7-4;1-2/h4-5,7-9H,1,6H2,2-3H3;5H,1H2,2-4H3;1-2H3.
What are the key properties of 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene?
4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene has a molecular weight of 307.55 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-prop-2-enylazepine;ethane;3-methyl-3-methylsulfanylbut-1-ene is sourced from PubChem (CID 142363123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).