2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine

C9H19NS — CID 155472919

IUPAC2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine
SMILESC=C(C)C(N)SCCC(C)C
InChIInChI=1S/C9H19NS/c1-7(2)5-6-11-9(10)8(3)4/h7,9H,3,5-6,10H2,1-2,4H3
InChIKeyVBWYTGMNAULDGB-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.63
Rot. Bonds5

About 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine

2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine (PubChem CID 155472919) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine
PubChem CID155472919
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine
SMILESC=C(C)C(N)SCCC(C)C
InChIInChI=1S/C9H19NS/c1-7(2)5-6-11-9(10)8(3)4/h7,9H,3,5-6,10H2,1-2,4H3
InChIKeyVBWYTGMNAULDGB-UHFFFAOYSA-N
XLogP2.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine?
The IUPAC name of 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine (CID 155472919) is 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine?
The canonical SMILES for 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine is C=C(C)C(N)SCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine?
The InChIKey is VBWYTGMNAULDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7(2)5-6-11-9(10)8(3)4/h7,9H,3,5-6,10H2,1-2,4H3.
What are the key properties of 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine?
2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine has a molecular weight of 173.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutylsulfanyl)prop-2-en-1-amine is sourced from PubChem (CID 155472919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).