2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine

C8H17NS — CID 66046183

IUPAC2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine
SMILESC=C(CC)CNCCSC
InChIInChI=1S/C8H17NS/c1-4-8(2)7-9-5-6-10-3/h9H,2,4-7H2,1,3H3
InChIKeySQBCQBPDOYEZHK-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.91
Rot. Bonds6

About 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine

2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine (PubChem CID 66046183) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine
PubChem CID66046183
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine
SMILESC=C(CC)CNCCSC
InChIInChI=1S/C8H17NS/c1-4-8(2)7-9-5-6-10-3/h9H,2,4-7H2,1,3H3
InChIKeySQBCQBPDOYEZHK-UHFFFAOYSA-N
XLogP1.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.91
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-methylidene-N-(2-methylsulfanylethyl)butan-1-amine?
The IUPAC name of 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine (CID 66046183) is 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine?
The canonical SMILES for 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine is C=C(CC)CNCCSC.
What is the InChIKey of 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine?
The InChIKey is SQBCQBPDOYEZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-8(2)7-9-5-6-10-3/h9H,2,4-7H2,1,3H3.
What are the key properties of 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine?
2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine has a molecular weight of 159.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 66046183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).