N-(2-methylbut-1-enylsulfanyl)propan-2-imine

C8H15NS — CID 123466977

IUPACN-(2-methylbut-1-enylsulfanyl)propan-2-imine
SMILESCCC(C)=CSN=C(C)C
InChIInChI=1S/C8H15NS/c1-5-8(4)6-10-9-7(2)3/h6H,5H2,1-4H3
InChIKeyHQRRRXLXUYXKAE-UHFFFAOYSA-N
MW157.28 g/mol
LogP3.43
Rot. Bonds3

About N-(2-methylbut-1-enylsulfanyl)propan-2-imine

N-(2-methylbut-1-enylsulfanyl)propan-2-imine (PubChem CID 123466977) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is N-(2-methylbut-1-enylsulfanyl)propan-2-imine.

Molecular Properties

Compound NameN-(2-methylbut-1-enylsulfanyl)propan-2-imine
PubChem CID123466977
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC NameN-(2-methylbut-1-enylsulfanyl)propan-2-imine
SMILESCCC(C)=CSN=C(C)C
InChIInChI=1S/C8H15NS/c1-5-8(4)6-10-9-7(2)3/h6H,5H2,1-4H3
InChIKeyHQRRRXLXUYXKAE-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylprop-1-enylsulfanyl)butan-2-imine
CID 123903357
(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine
CID 141867220
ethane;(Z)-3-methyl-N-methylsulfanylbut-3-en-2-imine
CID 144564368
3,5-dimethyl-4H-thiazine
CID 166859480

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-1-enylsulfanyl)propan-2-imine?
The IUPAC name of N-(2-methylbut-1-enylsulfanyl)propan-2-imine (CID 123466977) is N-(2-methylbut-1-enylsulfanyl)propan-2-imine.
What is the SMILES notation for N-(2-methylbut-1-enylsulfanyl)propan-2-imine?
The canonical SMILES for N-(2-methylbut-1-enylsulfanyl)propan-2-imine is CCC(C)=CSN=C(C)C.
What is the InChIKey of N-(2-methylbut-1-enylsulfanyl)propan-2-imine?
The InChIKey is HQRRRXLXUYXKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-5-8(4)6-10-9-7(2)3/h6H,5H2,1-4H3.
What are the key properties of N-(2-methylbut-1-enylsulfanyl)propan-2-imine?
N-(2-methylbut-1-enylsulfanyl)propan-2-imine has a molecular weight of 157.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-1-enylsulfanyl)propan-2-imine is sourced from PubChem (CID 123466977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).