N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine

C11H21NS — CID 158667182

IUPACN-but-1-enyl-2-methylsulfanylhex-3-en-1-amine
SMILESCCC=CNCC(C=CCC)SC
InChIInChI=1S/C11H21NS/c1-4-6-8-11(13-3)10-12-9-7-5-2/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyIDMTVWQUZQQPDM-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.20
Rot. Bonds7

About N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine

N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine (PubChem CID 158667182) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine.

Molecular Properties

Compound NameN-but-1-enyl-2-methylsulfanylhex-3-en-1-amine
PubChem CID158667182
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-but-1-enyl-2-methylsulfanylhex-3-en-1-amine
SMILESCCC=CNCC(C=CCC)SC
InChIInChI=1S/C11H21NS/c1-4-6-8-11(13-3)10-12-9-7-5-2/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyIDMTVWQUZQQPDM-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine?
The IUPAC name of N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine (CID 158667182) is N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine.
What is the SMILES notation for N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine?
The canonical SMILES for N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine is CCC=CNCC(C=CCC)SC.
What is the InChIKey of N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine?
The InChIKey is IDMTVWQUZQQPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-4-6-8-11(13-3)10-12-9-7-5-2/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine?
N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine has a molecular weight of 199.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-enyl-2-methylsulfanylhex-3-en-1-amine is sourced from PubChem (CID 158667182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).