4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine

C11H21NS — CID 126500500

IUPAC4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine
SMILESC=CCN(CC=C)C(C)CCSC
InChIInChI=1S/C11H21NS/c1-5-8-12(9-6-2)11(3)7-10-13-4/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyYQVMJTYEDVZEFZ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.80
Rot. Bonds8

About 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine

4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine (PubChem CID 126500500) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine
PubChem CID126500500
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine
SMILESC=CCN(CC=C)C(C)CCSC
InChIInChI=1S/C11H21NS/c1-5-8-12(9-6-2)11(3)7-10-13-4/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyYQVMJTYEDVZEFZ-UHFFFAOYSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine?
The IUPAC name of 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine (CID 126500500) is 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine.
What is the SMILES notation for 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine?
The canonical SMILES for 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine is C=CCN(CC=C)C(C)CCSC.
What is the InChIKey of 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine?
The InChIKey is YQVMJTYEDVZEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-5-8-12(9-6-2)11(3)7-10-13-4/h5-6,11H,1-2,7-10H2,3-4H3.
What are the key properties of 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine?
4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine has a molecular weight of 199.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N,N-bis(prop-2-enyl)butan-2-amine is sourced from PubChem (CID 126500500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).