2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine

C12H25NS — CID 107754180

IUPAC2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSCCC(C)C
InChIInChI=1S/C12H25NS/c1-10(2)6-7-14-9-12(5)8-13-11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyDOZLPLGVHVZNFH-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.32
Rot. Bonds8

About 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine

2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine (PubChem CID 107754180) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
PubChem CID107754180
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSCCC(C)C
InChIInChI=1S/C12H25NS/c1-10(2)6-7-14-9-12(5)8-13-11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyDOZLPLGVHVZNFH-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine (CID 107754180) is 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)CSCCC(C)C.
What is the InChIKey of 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is DOZLPLGVHVZNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-10(2)6-7-14-9-12(5)8-13-11(3)4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 107754180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).