2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane

C9H19NS — CID 142050363

IUPAC2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane
SMILESC=C/C=C\SCCNC.CC
InChIInChI=1S/C7H13NS.C2H6/c1-3-4-6-9-7-5-8-2;1-2/h3-4,6,8H,1,5,7H2,2H3;1-2H3/b6-4-;
InChIKeyICKOPPBZBAMIJT-YHSAGPEESA-N
MW173.32 g/mol
LogP2.66
Rot. Bonds5

About 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane

2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane (PubChem CID 142050363) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane
PubChem CID142050363
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane
SMILESC=C/C=C\SCCNC.CC
InChIInChI=1S/C7H13NS.C2H6/c1-3-4-6-9-7-5-8-2;1-2/h3-4,6,8H,1,5,7H2,2H3;1-2H3/b6-4-;
InChIKeyICKOPPBZBAMIJT-YHSAGPEESA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(prop-2-enylideneamino)ethanamine
CID 143321969
N,N'-dimethylethane-1,2-diamine;ethane
CID 90689080
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
N'-buta-1,3-dienyl-N-methylmethanediamine
CID 163705888
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
N'-buta-1,3-dien-2-yl-N,N'-dimethylethane-1,2-diamine;ethane;(3Z)-penta-1,3-diene
CID 143050998
2-ethylsulfanyl-N-methylethanamine
CID 18683899
2-methoxy-N-methylethanamine;(3Z)-2-methylhexa-1,3,5-triene
CID 144959851
(6Z)-1-(methylamino)nona-6,8-dien-4-ol
CID 167004821
1-propan-2-ylsulfanylbuta-1,3-diene
CID 559219
1-ethenylsulfanylbuta-1,3-diene
CID 86260156
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene
CID 144520758

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane (CID 142050363) is 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane is C=C/C=C\SCCNC.CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane?
The InChIKey is ICKOPPBZBAMIJT-YHSAGPEESA-N. The full InChI is InChI=1S/C7H13NS.C2H6/c1-3-4-6-9-7-5-8-2;1-2/h3-4,6,8H,1,5,7H2,2H3;1-2H3/b6-4-;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane?
2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane has a molecular weight of 173.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]sulfanyl-N-methylethanamine;ethane is sourced from PubChem (CID 142050363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).