ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine

C11H25NS — CID 155726328

IUPACethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine
SMILESC=C(CCC)NCCCSC.CC
InChIInChI=1S/C9H19NS.C2H6/c1-4-6-9(2)10-7-5-8-11-3;1-2/h10H,2,4-8H2,1,3H3;1-2H3
InChIKeyWDROTEWENBTAHR-UHFFFAOYSA-N
MW203.39 g/mol
LogP3.67
Rot. Bonds7

About ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine

ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine (PubChem CID 155726328) has the molecular formula C11H25NS and a molecular weight of 203.39 g/mol. Its IUPAC name is ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine.

Molecular Properties

Compound Nameethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine
PubChem CID155726328
Molecular FormulaC11H25NS
Molecular Weight203.39 g/mol
Exact Mass203.17
IUPAC Nameethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine
SMILESC=C(CCC)NCCCSC.CC
InChIInChI=1S/C9H19NS.C2H6/c1-4-6-9(2)10-7-5-8-11-3;1-2/h10H,2,4-8H2,1,3H3;1-2H3
InChIKeyWDROTEWENBTAHR-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine?
The IUPAC name of ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine (CID 155726328) is ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine.
What is the SMILES notation for ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine?
The canonical SMILES for ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine is C=C(CCC)NCCCSC.CC.
What is the InChIKey of ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine?
The InChIKey is WDROTEWENBTAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS.C2H6/c1-4-6-9(2)10-7-5-8-11-3;1-2/h10H,2,4-8H2,1,3H3;1-2H3.
What are the key properties of ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine?
ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine has a molecular weight of 203.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methylsulfanylpropyl)pent-1-en-2-amine is sourced from PubChem (CID 155726328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).