2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine

C12H23NS — CID 54347198

IUPAC2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine
SMILESCC(C)=CCCC(C)=CCSCCN
InChIInChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7H,4,6,8-10,13H2,1-3H3
InChIKeyUDCXCOAMUHQEJL-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.37
Rot. Bonds7

About 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine

2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine (PubChem CID 54347198) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine
PubChem CID54347198
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine
SMILESCC(C)=CCCC(C)=CCSCCN
InChIInChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7H,4,6,8-10,13H2,1-3H3
InChIKeyUDCXCOAMUHQEJL-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
CID 19802882
2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanamine
CID 176430969
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine
CID 14537476
2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]sulfanylethanamine
CID 15234937
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine
CID 19802880
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]sulfanylethanamine
CID 19802883
2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaen-1-ylthio)ethylamine
CID 53686948
2-(3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-ylthio)ethylamine
CID 53878528
2-Undec-2-enylsulfanylethanamine
CID 54235439
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)ethanamine
CID 54528726
2-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-ylthio)ethylamine
CID 54561366
1-isocyano-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
CID 58167643

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine (CID 54347198) is 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine is CC(C)=CCCC(C)=CCSCCN.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine?
The InChIKey is UDCXCOAMUHQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7H,4,6,8-10,13H2,1-3H3.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine?
2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine has a molecular weight of 213.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienylsulfanyl)ethanamine is sourced from PubChem (CID 54347198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).