2-(1-methylsulfanylethyl)but-2-en-1-imine

C7H13NS — CID 123576158

IUPAC2-(1-methylsulfanylethyl)but-2-en-1-imine
SMILES[H]/N=C/C(=CC)C(C)SC
InChIInChI=1S/C7H13NS/c1-4-7(5-8)6(2)9-3/h4-6,8H,1-3H3/b7-4?,8-5+
InChIKeySUWULCUZAUJOLN-SNRNYVCESA-N
MW143.25 g/mol
LogP2.33
Rot. Bonds3

About 2-(1-methylsulfanylethyl)but-2-en-1-imine

2-(1-methylsulfanylethyl)but-2-en-1-imine (PubChem CID 123576158) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-(1-methylsulfanylethyl)but-2-en-1-imine.

Molecular Properties

Compound Name2-(1-methylsulfanylethyl)but-2-en-1-imine
PubChem CID123576158
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-(1-methylsulfanylethyl)but-2-en-1-imine
SMILES[H]/N=C/C(=CC)C(C)SC
InChIInChI=1S/C7H13NS/c1-4-7(5-8)6(2)9-3/h4-6,8H,1-3H3/b7-4?,8-5+
InChIKeySUWULCUZAUJOLN-SNRNYVCESA-N
XLogP2.33
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-Methylsulfanylethyl)-2,3-dihydropyridine
CID 91177357
N-ethyl-2-(1-methylsulfanylethyl)but-2-en-1-imine
CID 91180521
(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine
CID 123488150
(E)-3-methylsulfanylpent-2-en-1-imine
CID 146664094
(E)-3-(2-methylpropylsulfanyl)pent-2-en-1-imine
CID 146664098
(2E)-2-(4-methyl-3-methylidenethiophen-2-ylidene)propan-1-imine
CID 169811028
(2E)-2-(1-iminopropan-2-ylidene)-4-methylthiophen-3-imine
CID 169812224
(E)-5-imino-3-methanimidoylpent-3-ene-2-thiol
CID 174363092

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylethyl)but-2-en-1-imine?
The IUPAC name of 2-(1-methylsulfanylethyl)but-2-en-1-imine (CID 123576158) is 2-(1-methylsulfanylethyl)but-2-en-1-imine.
What is the SMILES notation for 2-(1-methylsulfanylethyl)but-2-en-1-imine?
The canonical SMILES for 2-(1-methylsulfanylethyl)but-2-en-1-imine is [H]/N=C/C(=CC)C(C)SC.
What is the InChIKey of 2-(1-methylsulfanylethyl)but-2-en-1-imine?
The InChIKey is SUWULCUZAUJOLN-SNRNYVCESA-N. The full InChI is InChI=1S/C7H13NS/c1-4-7(5-8)6(2)9-3/h4-6,8H,1-3H3/b7-4?,8-5+.
What are the key properties of 2-(1-methylsulfanylethyl)but-2-en-1-imine?
2-(1-methylsulfanylethyl)but-2-en-1-imine has a molecular weight of 143.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylethyl)but-2-en-1-imine is sourced from PubChem (CID 123576158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).