5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one

C13H28N2OS — CID 91375604

IUPAC5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one
SMILESCC(C)=O.CCCC(NC)SCCC=CCN
InChIInChI=1S/C10H22N2S.C3H6O/c1-3-7-10(12-2)13-9-6-4-5-8-11;1-3(2)4/h4-5,10,12H,3,6-9,11H2,1-2H3;1-2H3
InChIKeyGYQQCBDIZMPBMF-UHFFFAOYSA-N
MW260.45 g/mol
LogP2.57
Rot. Bonds8

About 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one

5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one (PubChem CID 91375604) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one.

Molecular Properties

Compound Name5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one
PubChem CID91375604
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one
SMILESCC(C)=O.CCCC(NC)SCCC=CCN
InChIInChI=1S/C10H22N2S.C3H6O/c1-3-7-10(12-2)13-9-6-4-5-8-11;1-3(2)4/h4-5,10,12H,3,6-9,11H2,1-2H3;1-2H3
InChIKeyGYQQCBDIZMPBMF-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one?
The IUPAC name of 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one (CID 91375604) is 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one.
What is the SMILES notation for 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one?
The canonical SMILES for 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one is CC(C)=O.CCCC(NC)SCCC=CCN.
What is the InChIKey of 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one?
The InChIKey is GYQQCBDIZMPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S.C3H6O/c1-3-7-10(12-2)13-9-6-4-5-8-11;1-3(2)4/h4-5,10,12H,3,6-9,11H2,1-2H3;1-2H3.
What are the key properties of 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one?
5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one has a molecular weight of 260.45 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(methylamino)butylsulfanyl]pent-2-en-1-amine;propan-2-one is sourced from PubChem (CID 91375604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).