4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine

C9H19NS — CID 79179265

IUPAC4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine
SMILESCC(C)=CC(N)CSC(C)C
InChIInChI=1S/C9H19NS/c1-7(2)5-9(10)6-11-8(3)4/h5,8-9H,6,10H2,1-4H3
InChIKeyZJHIFDWUNZOXAD-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.42
Rot. Bonds4

About 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine

4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine (PubChem CID 79179265) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine.

Molecular Properties

Compound Name4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine
PubChem CID79179265
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine
SMILESCC(C)=CC(N)CSC(C)C
InChIInChI=1S/C9H19NS/c1-7(2)5-9(10)6-11-8(3)4/h5,8-9H,6,10H2,1-4H3
InChIKeyZJHIFDWUNZOXAD-UHFFFAOYSA-N
XLogP2.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.42
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 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine?
The IUPAC name of 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine (CID 79179265) is 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine.
What is the SMILES notation for 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine?
The canonical SMILES for 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine is CC(C)=CC(N)CSC(C)C.
What is the InChIKey of 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine?
The InChIKey is ZJHIFDWUNZOXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7(2)5-9(10)6-11-8(3)4/h5,8-9H,6,10H2,1-4H3.
What are the key properties of 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine?
4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine has a molecular weight of 173.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-ylsulfanylpent-3-en-2-amine is sourced from PubChem (CID 79179265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).