4-ethylsulfanylbutan-2-imine

C6H13NS — CID 142118039

IUPAC4-ethylsulfanylbutan-2-imine
SMILES[H]/N=C(\C)CCSCC
InChIInChI=1S/C6H13NS/c1-3-8-5-4-6(2)7/h7H,3-5H2,1-2H3/b7-6+
InChIKeyLUIVRPOGROVWEE-VOTSOKGWSA-N
MW131.24 g/mol
LogP2.17
Rot. Bonds4

About 4-ethylsulfanylbutan-2-imine

4-ethylsulfanylbutan-2-imine (PubChem CID 142118039) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 4-ethylsulfanylbutan-2-imine.

Molecular Properties

Compound Name4-ethylsulfanylbutan-2-imine
PubChem CID142118039
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name4-ethylsulfanylbutan-2-imine
SMILES[H]/N=C(\C)CCSCC
InChIInChI=1S/C6H13NS/c1-3-8-5-4-6(2)7/h7H,3-5H2,1-2H3/b7-6+
InChIKeyLUIVRPOGROVWEE-VOTSOKGWSA-N
XLogP2.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iminobutan-1-ol
CID 54468047
4-ethylsulfanylbutanimidamide;hydrochloride
CID 86775550
heptan-2-imine;propane;tungsten
CID 57359574
5-methylhept-5-en-2-imine
CID 123766869
1-ethylsulfanyl-2-[2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethane
CID 121008102
4-ethylsulfanyl-2-oxobutanoic acid
CID 71359601
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
8-methylnon-8-en-2-imine
CID 163908836
7-iminooctan-1-amine
CID 174433043
4-imino-N-methylpentan-1-amine
CID 146836527
6-methyl-5-methylideneoctan-2-imine
CID 123962275
hydrazinyl 3-ethylsulfanylpropanoate
CID 66337704

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbutan-2-imine?
The IUPAC name of 4-ethylsulfanylbutan-2-imine (CID 142118039) is 4-ethylsulfanylbutan-2-imine.
What is the SMILES notation for 4-ethylsulfanylbutan-2-imine?
The canonical SMILES for 4-ethylsulfanylbutan-2-imine is [H]/N=C(\C)CCSCC.
What is the InChIKey of 4-ethylsulfanylbutan-2-imine?
The InChIKey is LUIVRPOGROVWEE-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NS/c1-3-8-5-4-6(2)7/h7H,3-5H2,1-2H3/b7-6+.
What are the key properties of 4-ethylsulfanylbutan-2-imine?
4-ethylsulfanylbutan-2-imine has a molecular weight of 131.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbutan-2-imine is sourced from PubChem (CID 142118039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).