ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine

C12H21NS — CID 142198480

IUPACethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine
SMILESC=C/C=C\N(C)/C(C)=C\SC=C.CC
InChIInChI=1S/C10H15NS.C2H6/c1-5-7-8-11(4)10(3)9-12-6-2;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b8-7-,10-9-;
InChIKeyLDCZVSUTJRSOKX-CGGPWJJTSA-N
MW211.37 g/mol
LogP4.38
Rot. Bonds5

About ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine

ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine (PubChem CID 142198480) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Nameethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine
PubChem CID142198480
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Nameethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine
SMILESC=C/C=C\N(C)/C(C)=C\SC=C.CC
InChIInChI=1S/C10H15NS.C2H6/c1-5-7-8-11(4)10(3)9-12-6-2;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b8-7-,10-9-;
InChIKeyLDCZVSUTJRSOKX-CGGPWJJTSA-N
XLogP4.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine?
The IUPAC name of ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine (CID 142198480) is ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine?
The canonical SMILES for ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine is C=C/C=C\N(C)/C(C)=C\SC=C.CC.
What is the InChIKey of ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine?
The InChIKey is LDCZVSUTJRSOKX-CGGPWJJTSA-N. The full InChI is InChI=1S/C10H15NS.C2H6/c1-5-7-8-11(4)10(3)9-12-6-2;1-2/h5-9H,1-2H2,3-4H3;1-2H3/b8-7-,10-9-;.
What are the key properties of ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine?
ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine has a molecular weight of 211.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-N-[(Z)-1-ethenylsulfanylprop-1-en-2-yl]-N-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 142198480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).