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

C₉H₁₈N₂S — CID 103088918

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

5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine (PubChem CID 103088918) has the molecular formula C₉H₁₈N₂S and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine.

Molecular Properties

• Compound Name: 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
• PubChem CID: 103088918
• Molecular Formula: C₉H₁₈N₂S
• Molecular Weight: 186.32 g/mol
• Exact Mass: 186.12
• IUPAC Name: 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine
• SMILES: C#CCNC(CN)CCCSC
• InChI: InChI=1S/C9H18N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h1,9,11H,4-8,10H2,2H3
• InChIKey: NCZIYJXROKKZKQ-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.32
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?

The IUPAC name of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine (CID 103088918) is 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine.

What is the SMILES notation for 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?

The canonical SMILES for 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine is C#CCNC(CN)CCCSC.

What is the InChIKey of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?

The InChIKey is NCZIYJXROKKZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h1,9,11H,4-8,10H2,2H3.

What are the key properties of 5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine?

5-methylsulfanyl-2-N-prop-2-ynylpentane-1,2-diamine has a molecular weight of 186.32 g/mol, XLogP of 0.68, 7 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-ynylpentane-1,2-diamine is sourced from PubChem (CID 103088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103088918 — identifiers, structure, computed properties (public domain)

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