N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine

C11H21NS — CID 138739976

IUPACN-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine
SMILESC=C(C)N(CCCC)CCC1CS1
InChIInChI=1S/C11H21NS/c1-4-5-7-12(10(2)3)8-6-11-9-13-11/h11H,2,4-9H2,1,3H3
InChIKeyQMVHLUBNBJFZAV-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.13
Rot. Bonds7

About N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine

N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine (PubChem CID 138739976) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine
PubChem CID138739976
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine
SMILESC=C(C)N(CCCC)CCC1CS1
InChIInChI=1S/C11H21NS/c1-4-5-7-12(10(2)3)8-6-11-9-13-11/h11H,2,4-9H2,1,3H3
InChIKeyQMVHLUBNBJFZAV-UHFFFAOYSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine?
The IUPAC name of N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine (CID 138739976) is N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine?
The canonical SMILES for N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine is C=C(C)N(CCCC)CCC1CS1.
What is the InChIKey of N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine?
The InChIKey is QMVHLUBNBJFZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-4-5-7-12(10(2)3)8-6-11-9-13-11/h11H,2,4-9H2,1,3H3.
What are the key properties of N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine?
N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine has a molecular weight of 199.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-1-en-2-yl-N-[2-(thiiran-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 138739976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).