3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine

C9H19NS — CID 129201174

IUPAC3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine
SMILESC=C(NC(C)C)C(C)CSC
InChIInChI=1S/C9H19NS/c1-7(2)10-9(4)8(3)6-11-5/h7-8,10H,4,6H2,1-3,5H3
InChIKeyGBZFTKQRXIFWCX-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.50
Rot. Bonds5

About 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine

3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine (PubChem CID 129201174) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine
PubChem CID129201174
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine
SMILESC=C(NC(C)C)C(C)CSC
InChIInChI=1S/C9H19NS/c1-7(2)10-9(4)8(3)6-11-5/h7-8,10H,4,6H2,1-3,5H3
InChIKeyGBZFTKQRXIFWCX-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine?
The IUPAC name of 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine (CID 129201174) is 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine.
What is the SMILES notation for 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine?
The canonical SMILES for 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine is C=C(NC(C)C)C(C)CSC.
What is the InChIKey of 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine?
The InChIKey is GBZFTKQRXIFWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-7(2)10-9(4)8(3)6-11-5/h7-8,10H,4,6H2,1-3,5H3.
What are the key properties of 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine?
3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine has a molecular weight of 173.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanyl-N-propan-2-ylbut-1-en-2-amine is sourced from PubChem (CID 129201174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).