butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine

C13H29NS — CID 142061860

IUPACbutane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine
SMILESCC(C)=NC(C)=C(C)C.CCCC.CS
InChIInChI=1S/C8H15N.C4H10.CH4S/c1-6(2)8(5)9-7(3)4;1-3-4-2;1-2/h1-5H3;3-4H2,1-2H3;2H,1H3
InChIKeyWKLFHFLBSOCRGY-UHFFFAOYSA-N
MW231.45 g/mol
LogP5.13
Rot. Bonds2

About butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine

butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine (PubChem CID 142061860) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine.

Molecular Properties

Compound Namebutane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine
PubChem CID142061860
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Namebutane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine
SMILESCC(C)=NC(C)=C(C)C.CCCC.CS
InChIInChI=1S/C8H15N.C4H10.CH4S/c1-6(2)8(5)9-7(3)4;1-3-4-2;1-2/h1-5H3;3-4H2,1-2H3;2H,1H3
InChIKeyWKLFHFLBSOCRGY-UHFFFAOYSA-N
XLogP5.13
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine?
The IUPAC name of butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine (CID 142061860) is butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine.
What is the SMILES notation for butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine?
The canonical SMILES for butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine is CC(C)=NC(C)=C(C)C.CCCC.CS.
What is the InChIKey of butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine?
The InChIKey is WKLFHFLBSOCRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C4H10.CH4S/c1-6(2)8(5)9-7(3)4;1-3-4-2;1-2/h1-5H3;3-4H2,1-2H3;2H,1H3.
What are the key properties of butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine?
butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine has a molecular weight of 231.45 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methanethiol;N-(3-methylbut-2-en-2-yl)propan-2-imine is sourced from PubChem (CID 142061860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).