1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine

C11H21NS — CID 126549373

IUPAC1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine
SMILESC=CC(=C)C(N)CSCC(C)(C)C
InChIInChI=1S/C11H21NS/c1-6-9(2)10(12)7-13-8-11(3,4)5/h6,10H,1-2,7-8,12H2,3-5H3
InChIKeyHMFWYIYNERSOEQ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.84
Rot. Bonds5

About 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine

1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine (PubChem CID 126549373) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine
PubChem CID126549373
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine
SMILESC=CC(=C)C(N)CSCC(C)(C)C
InChIInChI=1S/C11H21NS/c1-6-9(2)10(12)7-13-8-11(3,4)5/h6,10H,1-2,7-8,12H2,3-5H3
InChIKeyHMFWYIYNERSOEQ-UHFFFAOYSA-N
XLogP2.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine?
The IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine (CID 126549373) is 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine?
The canonical SMILES for 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine is C=CC(=C)C(N)CSCC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine?
The InChIKey is HMFWYIYNERSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-6-9(2)10(12)7-13-8-11(3,4)5/h6,10H,1-2,7-8,12H2,3-5H3.
What are the key properties of 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine?
1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine has a molecular weight of 199.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfanyl)-3-methylidenepent-4-en-2-amine is sourced from PubChem (CID 126549373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).