5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine

C9H20N2S — CID 103088919

IUPAC5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine
SMILESC=CCNC(CN)CCCSC
InChIInChI=1S/C9H20N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h3,9,11H,1,4-8,10H2,2H3
InChIKeyJTOLIFNYZUEIME-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.23
Rot. Bonds8

About 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine

5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine (PubChem CID 103088919) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine.

Molecular Properties

Compound Name5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine
PubChem CID103088919
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine
SMILESC=CCNC(CN)CCCSC
InChIInChI=1S/C9H20N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h3,9,11H,1,4-8,10H2,2H3
InChIKeyJTOLIFNYZUEIME-UHFFFAOYSA-N
XLogP1.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine?
The IUPAC name of 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine (CID 103088919) is 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine.
What is the SMILES notation for 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine?
The canonical SMILES for 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine is C=CCNC(CN)CCCSC.
What is the InChIKey of 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine?
The InChIKey is JTOLIFNYZUEIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h3,9,11H,1,4-8,10H2,2H3.
What are the key properties of 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine?
5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine has a molecular weight of 188.34 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-N-prop-2-enylpentane-1,2-diamine is sourced from PubChem (CID 103088919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).