butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine

C16H39NS — CID 143379692

IUPACbutane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
SMILESC=C/C(C)=N\SCC.CC.CC.CC.CCCC
InChIInChI=1S/C6H11NS.C4H10.3C2H6/c1-4-6(3)7-8-5-2;1-3-4-2;3*1-2/h4H,1,5H2,2-3H3;3-4H2,1-2H3;3*1-2H3/b7-6-;;;;
InChIKeyHYDLYGHLNHMGHB-VSJPESBJSA-N
MW277.56 g/mol
LogP7.19
Rot. Bonds4

About butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine

butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine (PubChem CID 143379692) has the molecular formula C16H39NS and a molecular weight of 277.56 g/mol. Its IUPAC name is butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine.

Molecular Properties

Compound Namebutane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
PubChem CID143379692
Molecular FormulaC16H39NS
Molecular Weight277.56 g/mol
Exact Mass277.28
IUPAC Namebutane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine
SMILESC=C/C(C)=N\SCC.CC.CC.CC.CCCC
InChIInChI=1S/C6H11NS.C4H10.3C2H6/c1-4-6(3)7-8-5-2;1-3-4-2;3*1-2/h4H,1,5H2,2-3H3;3-4H2,1-2H3;3*1-2H3/b7-6-;;;;
InChIKeyHYDLYGHLNHMGHB-VSJPESBJSA-N
XLogP7.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.56
LogP ≤ 57.19
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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Frequently Asked Questions

What is the IUPAC name of butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
The IUPAC name of butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine (CID 143379692) is butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine.
What is the SMILES notation for butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
The canonical SMILES for butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine is C=C/C(C)=N\SCC.CC.CC.CC.CCCC.
What is the InChIKey of butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
The InChIKey is HYDLYGHLNHMGHB-VSJPESBJSA-N. The full InChI is InChI=1S/C6H11NS.C4H10.3C2H6/c1-4-6(3)7-8-5-2;1-3-4-2;3*1-2/h4H,1,5H2,2-3H3;3-4H2,1-2H3;3*1-2H3/b7-6-;;;;.
What are the key properties of butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine?
butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine has a molecular weight of 277.56 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(Z)-N-ethylsulfanylbut-3-en-2-imine is sourced from PubChem (CID 143379692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).